4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride

C28H42ClF2N5O — CID 44565083

About 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride

4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 44565083) has the molecular formula C28H42ClF2N5O and a molecular weight of 538.13 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 44565083
• Molecular Formula: C28H42ClF2N5O
• Molecular Weight: 538.13 g/mol
• Exact Mass: 537.30
• IUPAC Name: 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride
• SMILES: Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1.Cl
• InChI: InChI=1S/C28H41F2N5O.ClH/c1-19(2)26-33-32-21(4)35(26)24-12-16-34(17-13-24)20(3)18-25(22-8-6-5-7-9-22)31-27(36)23-10-14-28(29,30)15-11-23;/h5-9,19-20,23-25H,10-18H2,1-4H3,(H,31,36);1H/t20?,25-;/m0./s1
• InChIKey: YNPNDZCAIVVHTC-ANXYTEBKSA-N
• XLogP: 6.23
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.13
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride?

The IUPAC name of 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride (CID 44565083) is 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride.

What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride?

The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1.Cl.

What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride?

The InChIKey is YNPNDZCAIVVHTC-ANXYTEBKSA-N. The full InChI is InChI=1S/C28H41F2N5O.ClH/c1-19(2)26-33-32-21(4)35(26)24-12-16-34(17-13-24)20(3)18-25(22-8-6-5-7-9-22)31-27(36)23-10-14-28(29,30)15-11-23;/h5-9,19-20,23-25H,10-18H2,1-4H3,(H,31,36);1H/t20?,25-;/m0./s1.

What are the key properties of 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride?

4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 538.13 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 44565083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).