N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide

C25H34F3N5O — CID 46880847

About N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 46880847) has the molecular formula C25H34F3N5O and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 46880847
• Molecular Formula: C25H34F3N5O
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.27
• IUPAC Name: N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: Cc1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cccc(F)c2)CC1
• InChI: InChI=1S/C25H34F3N5O/c1-17-30-31-18(2)33(17)22-8-13-32(14-9-22)15-10-23(20-4-3-5-21(26)16-20)29-24(34)19-6-11-25(27,28)12-7-19/h3-5,16,19,22-23H,6-15H2,1-2H3,(H,29,34)/t23-/m0/s1
• InChIKey: OJZMUURUHJEXLT-QHCPKHFHSA-N
• XLogP: 4.74
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide (CID 46880847) is N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide is Cc1nnc(C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2cccc(F)c2)CC1.

What is the InChIKey of N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is OJZMUURUHJEXLT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34F3N5O/c1-17-30-31-18(2)33(17)22-8-13-32(14-9-22)15-10-23(20-4-3-5-21(26)16-20)29-24(34)19-6-11-25(27,28)12-7-19/h3-5,16,19,22-23H,6-15H2,1-2H3,(H,29,34)/t23-/m0/s1.

What are the key properties of N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 46880847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).