![CAS 1881244-28-5 (3R,4S)-rel-4-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)-1-[1-(1H)-1,2,4-triazol-1-carbonyl)-4-piperidinyl]-2-azetidinone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1881244-28-5.gif)
CAS RN: 1881244-28-5
(3R,4S)-rel-4-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)-1-[1-(1H)-1,2,4-triazol-1-carbonyl)-4-piperidinyl]-2-azetidinone
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: starshine_CAS1881244-28-5
- Purity/Analytical Methods: >99.0%
1881244-28-5 / (3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
Basic Information
CAS
1881244-28-5
Multi CAS
No
Molecular Formula
C24H22FN5O4
Molecular Weight
463.500000
Exact Mass
463.165582
SMILES
C1CN(CCC1N2[C@@H]([C@H](C2=O)C3=CC=C(C=C3)F)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6
InChI
InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m1/s1
InChIKey
XRIROGBLGLPXQI-FGZHOGPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
116.7
TPSA
89.79
LogP / Solubility
WLOGP
2.95
MLOGP
2.62
XLogP3
2.8
Consensus LogP
2.79
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
3,3-difluoropyrrolidine-2-carboxylic acid hydrochloride
- CAS RN: 1881265-73-1
- Product Code: SSC-087505
-
-
4,7-dibromobenzo[c][1,2,5]thiadiazole-5,6-dicarbonitrile
- CAS RN: 1881269-35-7
- Product Code: SSC-087507
-
((2S,3S)-2-Methylmorpholin-3-yl)methanol hydrochloride
- CAS RN: 1881275-87-1
- Product Code: starshine_CAS1881275-87-1
- Purity/Analytical method: >99.0%
-
IKFAUGXNBOBQDM-XNSNRJMHSA-N
- CAS RN: 1881277-33-3
- Product Code: starshine_CAS1881277-33-3
- Purity/Analytical method: >99.0%
-
![CAS 1881269-35-7 4,7-dibromobenzo[c][1,2,5]thiadiazole-5,6-dicarbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1881269-35-7.gif)
