N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide

C27H33F3N2O — CID 90765386

About N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide

N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide (PubChem CID 90765386) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide
• PubChem CID: 90765386
• Molecular Formula: C27H33F3N2O
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.25
• IUPAC Name: N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide
• SMILES: CC(C)(C)C(C(=O)N[C@@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)c1ccccc1
• InChI: InChI=1S/C27H33F3N2O/c1-26(2,3)24(19-9-5-4-6-10-19)25(33)31-23-13-12-20-16-32(17-22(20)23)15-18-8-7-11-21(14-18)27(28,29)30/h4-11,14,20,22-24H,12-13,15-17H2,1-3H3,(H,31,33)/t20-,22-,23-,24?/m1/s1
• InChIKey: APYANGNORKRQJE-WEROFJHNSA-N
• XLogP: 5.86
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide?

The IUPAC name of N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide (CID 90765386) is N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide.

What is the SMILES notation for N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide?

The canonical SMILES for N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide is CC(C)(C)C(C(=O)N[C@@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)c1ccccc1.

What is the InChIKey of N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide?

The InChIKey is APYANGNORKRQJE-WEROFJHNSA-N. The full InChI is InChI=1S/C27H33F3N2O/c1-26(2,3)24(19-9-5-4-6-10-19)25(33)31-23-13-12-20-16-32(17-22(20)23)15-18-8-7-11-21(14-18)27(28,29)30/h4-11,14,20,22-24H,12-13,15-17H2,1-3H3,(H,31,33)/t20-,22-,23-,24?/m1/s1.

What are the key properties of N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide?

N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide has a molecular weight of 458.57 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide is sourced from PubChem (CID 90765386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).