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

C27H39F2N5O — CID 44590557

IUPAC4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIInChI=1S/C27H39F2N5O/c1-19(2)25-32-31-20(3)34(25)23-11-16-33(17-12-23)18-13-24(21-7-5-4-6-8-21)30-26(35)22-9-14-27(28,29)15-10-22/h4-8,19,22-24H,9-18H2,1-3H3,(H,30,35)/t24-/m0/s1
InChIKeySFVYQDVYAMTRIX-DEOSSOPVSA-N
MW487.64 g/mol
LogP5.42
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-phenylpropyl]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-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 44590557) has the molecular formula C27H39F2N5O and a molecular weight of 487.64 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-phenylpropyl]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-phenylpropyl]cyclohexane-1-carboxamide
PubChem CID44590557
Molecular FormulaC27H39F2N5O
Molecular Weight487.64 g/mol
Exact Mass487.31
IUPAC Name4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIInChI=1S/C27H39F2N5O/c1-19(2)25-32-31-20(3)34(25)23-11-16-33(17-12-23)18-13-24(21-7-5-4-6-8-21)30-26(35)22-9-14-27(28,29)15-10-22/h4-8,19,22-24H,9-18H2,1-3H3,(H,30,35)/t24-/m0/s1
InChIKeySFVYQDVYAMTRIX-DEOSSOPVSA-N
XLogP5.42
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide with MolForge

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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-phenylpropyl]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-phenylpropyl]cyclohexane-1-carboxamide (CID 44590557) is 4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]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-phenylpropyl]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-phenylpropyl]cyclohexane-1-carboxamide is Cc1nnc(C(C)C)n1C1CCN(CC[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-phenylpropyl]cyclohexane-1-carboxamide?
The InChIKey is SFVYQDVYAMTRIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39F2N5O/c1-19(2)25-32-31-20(3)34(25)23-11-16-33(17-12-23)18-13-24(21-7-5-4-6-8-21)30-26(35)22-9-14-27(28,29)15-10-22/h4-8,19,22-24H,9-18H2,1-3H3,(H,30,35)/t24-/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-phenylpropyl]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-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 487.64 g/mol, XLogP of 5.42, 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-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 44590557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).