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

C25H37F2N5OS — CID 118219304

IUPAC4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(CCC(NC(=O)C2CCC(F)(F)CC2)c2cccs2)CC1
InChIInChI=1S/C25H37F2N5OS/c1-17(2)23-30-29-18(3)32(23)20-8-13-31(14-9-20)15-10-21(22-5-4-16-34-22)28-24(33)19-6-11-25(26,27)12-7-19/h4-5,16-17,19-21H,6-15H2,1-3H3,(H,28,33)
InChIKeyMDMBNEYDNRINED-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.48
Rot. Bonds8

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

4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide (PubChem CID 118219304) has the molecular formula C25H37F2N5OS and a molecular weight of 493.67 g/mol. Its IUPAC name is 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide
PubChem CID118219304
Molecular FormulaC25H37F2N5OS
Molecular Weight493.67 g/mol
Exact Mass493.27
IUPAC Name4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN(CCC(NC(=O)C2CCC(F)(F)CC2)c2cccs2)CC1
InChIInChI=1S/C25H37F2N5OS/c1-17(2)23-30-29-18(3)32(23)20-8-13-31(14-9-20)15-10-21(22-5-4-16-34-22)28-24(33)19-6-11-25(26,27)12-7-19/h4-5,16-17,19-21H,6-15H2,1-3H3,(H,28,33)
InChIKeyMDMBNEYDNRINED-UHFFFAOYSA-N
XLogP5.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide (CID 118219304) is 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide is Cc1nnc(C(C)C)n1C1CCN(CCC(NC(=O)C2CCC(F)(F)CC2)c2cccs2)CC1.
What is the InChIKey of 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide?
The InChIKey is MDMBNEYDNRINED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N5OS/c1-17(2)23-30-29-18(3)32(23)20-8-13-31(14-9-20)15-10-21(22-5-4-16-34-22)28-24(33)19-6-11-25(26,27)12-7-19/h4-5,16-17,19-21H,6-15H2,1-3H3,(H,28,33).
What are the key properties of 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide has a molecular weight of 493.67 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118219304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).