N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide

C27H36F3N5O — CID 46866599

About N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 46866599) has the molecular formula C27H36F3N5O and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 46866599
• Molecular Formula: C27H36F3N5O
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.29
• IUPAC Name: N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: Cc1nnc(C)n1C1C[C@@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3cccc(F)c3)C[C@@H]2C1
• InChI: InChI=1S/C27H36F3N5O/c1-17-32-33-18(2)35(17)24-13-21-15-34(16-22(21)14-24)11-8-25(20-4-3-5-23(28)12-20)31-26(36)19-6-9-27(29,30)10-7-19/h3-5,12,19,21-22,24-25H,6-11,13-16H2,1-2H3,(H,31,36)/t21-,22+,24?,25-/m0/s1
• InChIKey: FNBMOVWCGOAXSU-DWZFHGLZSA-N
• XLogP: 4.99
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide (CID 46866599) is N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1nnc(C)n1C1C[C@@H]2CN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3cccc(F)c3)C[C@@H]2C1.

What is the InChIKey of N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is FNBMOVWCGOAXSU-DWZFHGLZSA-N. The full InChI is InChI=1S/C27H36F3N5O/c1-17-32-33-18(2)35(17)24-13-21-15-34(16-22(21)14-24)11-8-25(20-4-3-5-23(28)12-20)31-26(36)19-6-9-27(29,30)10-7-19/h3-5,12,19,21-22,24-25H,6-11,13-16H2,1-2H3,(H,31,36)/t21-,22+,24?,25-/m0/s1.

What are the key properties of N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[(3aS,6aR)-5-(3,5-dimethyl-1,2,4-triazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 46866599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).