N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C25H33F3N2O4S — CID 123992804

IUPACN-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCC(C)(CO)C(NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)C1C=CC=CC1
InChIInChI=1S/C25H33F3N2O4S/c1-24(2,16-31)22(17-6-4-3-5-7-17)29-23(32)18-8-12-20(13-9-18)30-35(33,34)21-14-10-19(11-15-21)25(26,27)28/h3-6,10-11,14-15,17-18,20,22,30-31H,7-9,12-13,16H2,1-2H3,(H,29,32)
InChIKeyKQTQHKPXMCGYDX-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.18
Rot. Bonds8

About N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 123992804) has the molecular formula C25H33F3N2O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID123992804
Molecular FormulaC25H33F3N2O4S
Molecular Weight514.61 g/mol
Exact Mass514.21
IUPAC NameN-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESCC(C)(CO)C(NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)C1C=CC=CC1
InChIInChI=1S/C25H33F3N2O4S/c1-24(2,16-31)22(17-6-4-3-5-7-17)29-23(32)18-8-12-20(13-9-18)30-35(33,34)21-14-10-19(11-15-21)25(26,27)28/h3-6,10-11,14-15,17-18,20,22,30-31H,7-9,12-13,16H2,1-2H3,(H,29,32)
InChIKeyKQTQHKPXMCGYDX-UHFFFAOYSA-N
XLogP4.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid
CID 58291800
4-[[4-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide
CID 53238736
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 67224961
4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid
CID 67223993
[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate
CID 88935341
N-[2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 34508335
N-[4-(2-propan-2-ylpyrrolidine-1-carbonyl)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 53236928
tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 53237814
N-[1-(4-fluorophenyl)ethyl]-4-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 76743573
4-(cyclopropylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26701623
(2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid
CID 67224700

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 123992804) is N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is CC(C)(CO)C(NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)C1C=CC=CC1.
What is the InChIKey of N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is KQTQHKPXMCGYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O4S/c1-24(2,16-31)22(17-6-4-3-5-7-17)29-23(32)18-8-12-20(13-9-18)30-35(33,34)21-14-10-19(11-15-21)25(26,27)28/h3-6,10-11,14-15,17-18,20,22,30-31H,7-9,12-13,16H2,1-2H3,(H,29,32).
What are the key properties of N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 123992804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).