(1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C25H29F3N2OS — CID 66551298

About (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 66551298) has the molecular formula C25H29F3N2OS and a molecular weight of 462.58 g/mol. Its IUPAC name is (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 66551298
• Molecular Formula: C25H29F3N2OS
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.20
• IUPAC Name: (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: O=C(NCCc1cccc(C(F)(F)F)c1)C1[C@H]2CN(C3CCC(c4ccsc4)CC3)C[C@@H]12
• InChI: InChI=1S/C25H29F3N2OS/c26-25(27,28)19-3-1-2-16(12-19)8-10-29-24(31)23-21-13-30(14-22(21)23)20-6-4-17(5-7-20)18-9-11-32-15-18/h1-3,9,11-12,15,17,20-23H,4-8,10,13-14H2,(H,29,31)/t17?,20?,21-,22+,23?
• InChIKey: IIAHJQVDZNOVPG-MSOSJZQDSA-N
• XLogP: 5.33
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 66551298) is (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is O=C(NCCc1cccc(C(F)(F)F)c1)C1[C@H]2CN(C3CCC(c4ccsc4)CC3)C[C@@H]12.

What is the InChIKey of (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is IIAHJQVDZNOVPG-MSOSJZQDSA-N. The full InChI is InChI=1S/C25H29F3N2OS/c26-25(27,28)19-3-1-2-16(12-19)8-10-29-24(31)23-21-13-30(14-22(21)23)20-6-4-17(5-7-20)18-9-11-32-15-18/h1-3,9,11-12,15,17,20-23H,4-8,10,13-14H2,(H,29,31)/t17?,20?,21-,22+,23?.

What are the key properties of (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

(1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-(4-thiophen-3-ylcyclohexyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 66551298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).