4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid

C28H39F3N4O5S — CID 118544915

IUPAC4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)NCCC(C)(C)C(=O)O)nn2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C28H39F3N4O5S/c1-26(2,3)34-41(39,40)23-12-11-19(15-20(23)28(29,30)31)22-16-21(24(36)32-14-13-27(4,5)25(37)38)33-35(22)17-18-9-7-6-8-10-18/h11-12,15-16,18,34H,6-10,13-14,17H2,1-5H3,(H,32,36)(H,37,38)
InChIKeyWPBSQIQNDPATIP-UHFFFAOYSA-N
MW600.70 g/mol
LogP5.46
Rot. Bonds10

About 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid

4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 118544915) has the molecular formula C28H39F3N4O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
PubChem CID118544915
Molecular FormulaC28H39F3N4O5S
Molecular Weight600.70 g/mol
Exact Mass600.26
IUPAC Name4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)NCCC(C)(C)C(=O)O)nn2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C28H39F3N4O5S/c1-26(2,3)34-41(39,40)23-12-11-19(15-20(23)28(29,30)31)22-16-21(24(36)32-14-13-27(4,5)25(37)38)33-35(22)17-18-9-7-6-8-10-18/h11-12,15-16,18,34H,6-10,13-14,17H2,1-5H3,(H,32,36)(H,37,38)
InChIKeyWPBSQIQNDPATIP-UHFFFAOYSA-N
XLogP5.46
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
(2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45273600
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
US11304929, Example 08-001
CID 142427713
US11304929, Example 08-002
CID 142427753
US11304929, Example 04-002
CID 155546166
1-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-5-carboxamide
CID 155542117
4-[[5-Phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 162670051
11-[[5-Phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]undecanoic acid
CID 162674089
2-{1-[(2,4-dimethylphenyl)sulfonyl]-4-piperidyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165392
(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 66757728
3-[[1-[[4-[2-(Acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 66870497

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (CID 118544915) is 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)NCCC(C)(C)C(=O)O)nn2CC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is WPBSQIQNDPATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4O5S/c1-26(2,3)34-41(39,40)23-12-11-19(15-20(23)28(29,30)31)22-16-21(24(36)32-14-13-27(4,5)25(37)38)33-35(22)17-18-9-7-6-8-10-18/h11-12,15-16,18,34H,6-10,13-14,17H2,1-5H3,(H,32,36)(H,37,38).
What are the key properties of 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 600.70 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 118544915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).