![CAS 1013937-63-7 CARBAMIC ACID, N-[2-[(R)-(3-CHLOROPHENYL)[(3R)-1-[[[(2S)-2-(METHYLAMINO)-3-[(3R)-TETRAHYDRO-2H-PYRAN-3-YL]PROPYL]AMINO]CARBONYL]-3-PIPERIDINYL]METHOXY]ETHYL]-, METHYL ESTER, 2,2,2-TRIFLUOROACETATE (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1013937-63-7.gif)
CAS RN: 1013937-63-7
CARBAMIC ACID, N-[2-[(R)-(3-CHLOROPHENYL)[(3R)-1-[[[(2S)-2-(METHYLAMINO)-3-[(3R)-TETRAHYDRO-2H-PYRAN-3-YL]PROPYL]AMINO]CARBONYL]-3-PIPERIDINYL]METHOXY]ETHYL]-, METHYL ESTER, 2,2,2-TRIFLUOROACETATE (1:1)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250724 | 2mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1013937-63-7
- Purity/Analytical Methods: >99.0%
1013937-63-7 / methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
VTP-27999 2,2,2-trifluoroacetate | VTP-27999 (TFA) | DTXSID00735360
Basic Information
CAS
1013937-63-7
Multi CAS
Yes
Molecular Formula
C28H42ClF3N4O7
Molecular Weight
639.100000
Exact Mass
638.269412
SMILES
CN[C@@H](C[C@H]1CCCOC1)CNC(=O)N2CCC[C@H](C2)[C@H](C3=CC(=CC=C3)Cl)OCCNC(=O)OC.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C26H41ClN4O5.C2HF3O2/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2;3-2(4,5)1(6)7/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32);(H,6,7)/t19-,21-,23+,24?;/m1./s1
InChIKey
SYWYSVAEGXHOJO-WHTVDMENSA-N
Synonyms
VTP-27999 2,2,2-trifluoroacetate
VTP-27999 (TFA)
DTXSID00735360
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
Trifluoroacetic acid--methyl (2-{(3-chlorophenyl)[(3R)-1-({(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate (1/1)
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
4
Molar refractivity
152.95
TPSA
138.46
LogP / Solubility
WLOGP
4.21
MLOGP
3.76
XLogP3
4.21
Consensus LogP
4.06
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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