(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide

C25H24F4N2O4S — CID 138471503

IUPAC(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC[C@@H]3C[C@]32C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C25H24F4N2O4S/c1-36(34,35)18-4-2-3-15(11-18)22(32)31-10-9-17-13-24(17,31)23(33)30-21(14-5-6-14)19-8-7-16(12-20(19)26)25(27,28)29/h2-4,7-8,11-12,14,17,21H,5-6,9-10,13H2,1H3,(H,30,33)/t17-,21?,24-/m1/s1
InChIKeyDZZQKWMMPODMKK-NJMRJEAQSA-N
MW524.54 g/mol
LogP4.12
Rot. Bonds6

About (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide

(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 138471503) has the molecular formula C25H24F4N2O4S and a molecular weight of 524.54 g/mol. Its IUPAC name is (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID138471503
Molecular FormulaC25H24F4N2O4S
Molecular Weight524.54 g/mol
Exact Mass524.14
IUPAC Name(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CC[C@@H]3C[C@]32C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C25H24F4N2O4S/c1-36(34,35)18-4-2-3-15(11-18)22(32)31-10-9-17-13-24(17,31)23(33)30-21(14-5-6-14)19-8-7-16(12-20(19)26)25(27,28)29/h2-4,7-8,11-12,14,17,21H,5-6,9-10,13H2,1H3,(H,30,33)/t17-,21?,24-/m1/s1
InChIKeyDZZQKWMMPODMKK-NJMRJEAQSA-N
XLogP4.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide (CID 138471503) is (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CC[C@@H]3C[C@]32C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1.
What is the InChIKey of (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is DZZQKWMMPODMKK-NJMRJEAQSA-N. The full InChI is InChI=1S/C25H24F4N2O4S/c1-36(34,35)18-4-2-3-15(11-18)22(32)31-10-9-17-13-24(17,31)23(33)30-21(14-5-6-14)19-8-7-16(12-20(19)26)25(27,28)29/h2-4,7-8,11-12,14,17,21H,5-6,9-10,13H2,1H3,(H,30,33)/t17-,21?,24-/m1/s1.
What are the key properties of (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 138471503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).