![CAS 1922098-69-8 3-Piperidinecarboxamide, N-(4-chlorophenyl)-5,5-difluoro-1-[3-(2-furanyl)benzoyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1922098-69-8.gif)
CAS RN: 1922098-69-8
3-Piperidinecarboxamide, N-(4-chlorophenyl)-5,5-difluoro-1-[3-(2-furanyl)benzoyl]-
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- Product code: starshine_CAS1922098-69-8
- Purity/Analytical Methods: >99.0%
1922098-69-8 / N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzoyl]piperidine-3-carboxamide
Basic Information
CAS
1922098-69-8
Multi CAS
No
Molecular Formula
C23H19ClF2N2O3
Molecular Weight
444.900000
Exact Mass
444.105227
SMILES
C1C(CN(CC1(F)F)C(=O)C2=CC=CC(=C2)C3=CC=CO3)C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H19ClF2N2O3/c24-18-6-8-19(9-7-18)27-21(29)17-12-23(25,26)14-28(13-17)22(30)16-4-1-3-15(11-16)20-5-2-10-31-20/h1-11,17H,12-14H2,(H,27,29)
InChIKey
PMTPYUTZAJWGPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
113.18
TPSA
62.55
LogP / Solubility
WLOGP
5.34
MLOGP
4.73
XLogP3
4.4
Consensus LogP
4.82
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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