(1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide

C27H27F4N3O3 — CID 138466760

About (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide

(1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 138466760) has the molecular formula C27H27F4N3O3 and a molecular weight of 517.52 g/mol. Its IUPAC name is (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
• PubChem CID: 138466760
• Molecular Formula: C27H27F4N3O3
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.20
• IUPAC Name: (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
• SMILES: CC(=O)Nc1ccccc1C(=O)N1[C@@H](C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)C[C@H]2CC[C@H]21
• InChI: InChI=1S/C27H27F4N3O3/c1-14(35)32-21-5-3-2-4-19(21)26(37)34-22-11-8-16(22)12-23(34)25(36)33-24(15-6-7-15)18-10-9-17(13-20(18)28)27(29,30)31/h2-5,9-10,13,15-16,22-24H,6-8,11-12H2,1H3,(H,32,35)(H,33,36)/t16-,22-,23-,24-/m1/s1
• InChIKey: IQBIPUNINZVCAW-JUJUEEDWSA-N
• XLogP: 5.06
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?

The IUPAC name of (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide (CID 138466760) is (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide.

What is the SMILES notation for (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?

The canonical SMILES for (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide is CC(=O)Nc1ccccc1C(=O)N1[C@@H](C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)C[C@H]2CC[C@H]21.

What is the InChIKey of (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?

The InChIKey is IQBIPUNINZVCAW-JUJUEEDWSA-N. The full InChI is InChI=1S/C27H27F4N3O3/c1-14(35)32-21-5-3-2-4-19(21)26(37)34-22-11-8-16(22)12-23(34)25(36)33-24(15-6-7-15)18-10-9-17(13-20(18)28)27(29,30)31/h2-5,9-10,13,15-16,22-24H,6-8,11-12H2,1H3,(H,32,35)(H,33,36)/t16-,22-,23-,24-/m1/s1.

What are the key properties of (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide?

(1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 138466760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).