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

C28H41F2N5O — CID 44565037

IUPAC4,4-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
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIInChI=1S/C28H41F2N5O/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)/t20?,25-/m0/s1
InChIKeyITCCUUDZMVHYGN-KUXBLMNESA-N
MW501.67 g/mol
LogP5.81
Rot. Bonds8

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

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 (PubChem CID 44565037) has the molecular formula C28H41F2N5O and a molecular weight of 501.67 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.

Molecular Properties

Compound Name4,4-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
PubChem CID44565037
Molecular FormulaC28H41F2N5O
Molecular Weight501.67 g/mol
Exact Mass501.33
IUPAC Name4,4-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
SMILESCc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIInChI=1S/C28H41F2N5O/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)/t20?,25-/m0/s1
InChIKeyITCCUUDZMVHYGN-KUXBLMNESA-N
XLogP5.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
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 (CID 44565037) 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.
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?
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 is Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1.
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?
The InChIKey is ITCCUUDZMVHYGN-KUXBLMNESA-N. The full InChI is InChI=1S/C28H41F2N5O/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)/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?
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 has a molecular weight of 501.67 g/mol, XLogP of 5.81, 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 is sourced from PubChem (CID 44565037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).