N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

C28H33F3N4OS — CID 44526745

IUPACN-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4C)s3)CC2)CC1
InChIInChI=1S/C28H33F3N4OS/c1-18-5-3-4-6-22(18)19-13-15-35(16-14-19)21-9-7-20(8-10-21)32-27(36)25-12-11-24(37-25)23-17-26(28(29,30)31)33-34(23)2/h3-6,11-12,17,19-21H,7-10,13-16H2,1-2H3,(H,32,36)
InChIKeyNEGMCUZNIIOHFS-UHFFFAOYSA-N
MW530.66 g/mol
LogP6.40
Rot. Bonds5

About N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 44526745) has the molecular formula C28H33F3N4OS and a molecular weight of 530.66 g/mol. Its IUPAC name is N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
PubChem CID44526745
Molecular FormulaC28H33F3N4OS
Molecular Weight530.66 g/mol
Exact Mass530.23
IUPAC NameN-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
SMILESCc1ccccc1C1CCN(C2CCC(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4C)s3)CC2)CC1
InChIInChI=1S/C28H33F3N4OS/c1-18-5-3-4-6-22(18)19-13-15-35(16-14-19)21-9-7-20(8-10-21)32-27(36)25-12-11-24(37-25)23-17-26(28(29,30)31)33-34(23)2/h3-6,11-12,17,19-21H,7-10,13-16H2,1-2H3,(H,32,36)
InChIKeyNEGMCUZNIIOHFS-UHFFFAOYSA-N
XLogP6.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (CID 44526745) is N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is Cc1ccccc1C1CCN(C2CCC(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4C)s3)CC2)CC1.
What is the InChIKey of N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is NEGMCUZNIIOHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4OS/c1-18-5-3-4-6-22(18)19-13-15-35(16-14-19)21-9-7-20(8-10-21)32-27(36)25-12-11-24(37-25)23-17-26(28(29,30)31)33-34(23)2/h3-6,11-12,17,19-21H,7-10,13-16H2,1-2H3,(H,32,36).
What are the key properties of N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 530.66 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44526745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).