N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C25H31F3N2O4S — CID 58292169

IUPACN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCC1(C(=O)N[C@@H](c2ccccc2)C(C)(C)O)CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H31F3N2O4S/c1-23(2,32)21(17-7-5-4-6-8-17)29-22(31)24(3)15-13-19(14-16-24)30-35(33,34)20-11-9-18(10-12-20)25(26,27)28/h4-12,19,21,30,32H,13-16H2,1-3H3,(H,29,31)/t19?,21-,24?/m0/s1
InChIKeyWPHXWNVZXGLNSL-MMPATGFWSA-N
MW512.59 g/mol
LogP4.56
Rot. Bonds7

About N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 58292169) has the molecular formula C25H31F3N2O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID58292169
Molecular FormulaC25H31F3N2O4S
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC NameN-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCC1(C(=O)N[C@@H](c2ccccc2)C(C)(C)O)CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H31F3N2O4S/c1-23(2,32)21(17-7-5-4-6-8-17)29-22(31)24(3)15-13-19(14-16-24)30-35(33,34)20-11-9-18(10-12-20)25(26,27)28/h4-12,19,21,30,32H,13-16H2,1-3H3,(H,29,31)/t19?,21-,24?/m0/s1
InChIKeyWPHXWNVZXGLNSL-MMPATGFWSA-N
XLogP4.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 58292169) is N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is CC1(C(=O)N[C@@H](c2ccccc2)C(C)(C)O)CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is WPHXWNVZXGLNSL-MMPATGFWSA-N. The full InChI is InChI=1S/C25H31F3N2O4S/c1-23(2,32)21(17-7-5-4-6-8-17)29-22(31)24(3)15-13-19(14-16-24)30-35(33,34)20-11-9-18(10-12-20)25(26,27)28/h4-12,19,21,30,32H,13-16H2,1-3H3,(H,29,31)/t19?,21-,24?/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58292169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).