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

C25H25F3N2O4S — CID 154606455

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

1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 154606455) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 154606455
• Molecular Formula: C25H25F3N2O4S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.15
• IUPAC Name: 1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CS(=O)(=O)c1cccc(C(=O)N2C(C(N)=O)CC3CC32[C@@H](c2ccc(C(F)(F)F)cc2)C2CC2)c1
• InChI: InChI=1S/C25H25F3N2O4S/c1-35(33,34)19-4-2-3-16(11-19)23(32)30-20(22(29)31)12-18-13-24(18,30)21(14-5-6-14)15-7-9-17(10-8-15)25(26,27)28/h2-4,7-11,14,18,20-21H,5-6,12-13H2,1H3,(H2,29,31)/t18?,20?,21-,24?/m1/s1
• InChIKey: VJRNTKQMQBRGEA-ZQBSZGJXSA-N
• XLogP: 3.76
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 154606455) is 1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for 1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2C(C(N)=O)CC3CC32[C@@H](c2ccc(C(F)(F)F)cc2)C2CC2)c1.

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

The InChIKey is VJRNTKQMQBRGEA-ZQBSZGJXSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-35(33,34)19-4-2-3-16(11-19)23(32)30-20(22(29)31)12-18-13-24(18,30)21(14-5-6-14)15-7-9-17(10-8-15)25(26,27)28/h2-4,7-11,14,18,20-21H,5-6,12-13H2,1H3,(H2,29,31)/t18?,20?,21-,24?/m1/s1.

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

1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 154606455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).