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

C26H26F4N2O4S — CID 138471407

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

(1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 138471407) has the molecular formula C26H26F4N2O4S and a molecular weight of 538.56 g/mol. Its IUPAC name is (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 138471407
• Molecular Formula: C26H26F4N2O4S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.15
• IUPAC Name: (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CCS(=O)(=O)c1cccc(C(=O)N2[C@@H](C(=O)NC(c3ccc(C(F)(F)F)cc3F)C3CC3)C[C@H]3C[C@H]32)c1
• InChI: InChI=1S/C26H26F4N2O4S/c1-2-37(35,36)18-5-3-4-15(10-18)25(34)32-21-11-16(21)12-22(32)24(33)31-23(14-6-7-14)19-9-8-17(13-20(19)27)26(28,29)30/h3-5,8-10,13-14,16,21-23H,2,6-7,11-12H2,1H3,(H,31,33)/t16-,21-,22-,23?/m1/s1
• InChIKey: FYBXANKVCARLEB-FQKMWWRMSA-N
• XLogP: 4.51
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 138471407) is (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCS(=O)(=O)c1cccc(C(=O)N2[C@@H](C(=O)NC(c3ccc(C(F)(F)F)cc3F)C3CC3)C[C@H]3C[C@H]32)c1.

What is the InChIKey of (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is FYBXANKVCARLEB-FQKMWWRMSA-N. The full InChI is InChI=1S/C26H26F4N2O4S/c1-2-37(35,36)18-5-3-4-15(10-18)25(34)32-21-11-16(21)12-22(32)24(33)31-23(14-6-7-14)19-9-8-17(13-20(19)27)26(28,29)30/h3-5,8-10,13-14,16,21-23H,2,6-7,11-12H2,1H3,(H,31,33)/t16-,21-,22-,23?/m1/s1.

What are the key properties of (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 138471407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).