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

C28H28F5N3O4S — CID 155013935

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

(1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 155013935) has the molecular formula C28H28F5N3O4S and a molecular weight of 597.61 g/mol. Its IUPAC name is (1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 155013935
• Molecular Formula: C28H28F5N3O4S
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.17
• IUPAC Name: (1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CS(=O)(=O)N1CC(F)(c2cccc(C(=O)N3[C@@H](C(=O)N[C@@H](c4ccc(C(F)(F)F)cc4F)C4CC4)CC4C[C@H]43)c2)C1
• InChI: InChI=1S/C28H28F5N3O4S/c1-41(39,40)35-13-27(30,14-35)18-4-2-3-16(9-18)26(38)36-22-10-17(22)11-23(36)25(37)34-24(15-5-6-15)20-8-7-19(12-21(20)29)28(31,32)33/h2-4,7-9,12,15,17,22-24H,5-6,10-11,13-14H2,1H3,(H,34,37)/t17?,22-,23-,24-/m1/s1
• InChIKey: MHXSKTPXGXRUTO-HLELXSEJSA-N
• XLogP: 4.16
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 155013935) is (1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CS(=O)(=O)N1CC(F)(c2cccc(C(=O)N3[C@@H](C(=O)N[C@@H](c4ccc(C(F)(F)F)cc4F)C4CC4)CC4C[C@H]43)c2)C1.

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

The InChIKey is MHXSKTPXGXRUTO-HLELXSEJSA-N. The full InChI is InChI=1S/C28H28F5N3O4S/c1-41(39,40)35-13-27(30,14-35)18-4-2-3-16(9-18)26(38)36-22-10-17(22)11-23(36)25(37)34-24(15-5-6-15)20-8-7-19(12-21(20)29)28(31,32)33/h2-4,7-9,12,15,17,22-24H,5-6,10-11,13-14H2,1H3,(H,34,37)/t17?,22-,23-,24-/m1/s1.

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

(1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 597.61 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 155013935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).