2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

C32H24BrClF3N3O4S — CID 69289975

IUPAC2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCN(C(Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(Br)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H24BrClF3N3O4S/c1-39(27(31(41)42)19-20-5-3-2-4-6-20)45(43,44)26-17-15-25(16-18-26)40-30(22-7-11-23(12-8-22)32(35,36)37)28(33)29(38-40)21-9-13-24(34)14-10-21/h2-18,27H,19H2,1H3,(H,41,42)
InChIKeyUHDSXUYQEBQGGT-UHFFFAOYSA-N
MW718.98 g/mol
LogP7.96
Rot. Bonds9

About 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid

2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 69289975) has the molecular formula C32H24BrClF3N3O4S and a molecular weight of 718.98 g/mol. Its IUPAC name is 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
PubChem CID69289975
Molecular FormulaC32H24BrClF3N3O4S
Molecular Weight718.98 g/mol
Exact Mass717.03
IUPAC Name2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCN(C(Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(Br)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H24BrClF3N3O4S/c1-39(27(31(41)42)19-20-5-3-2-4-6-20)45(43,44)26-17-15-25(16-18-26)40-30(22-7-11-23(12-8-22)32(35,36)37)28(33)29(38-40)21-9-13-24(34)14-10-21/h2-18,27H,19H2,1H3,(H,41,42)
InChIKeyUHDSXUYQEBQGGT-UHFFFAOYSA-N
XLogP7.96
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.98
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid (CID 69289975) is 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is CN(C(Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c(Br)c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is UHDSXUYQEBQGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrClF3N3O4S/c1-39(27(31(41)42)19-20-5-3-2-4-6-20)45(43,44)26-17-15-25(16-18-26)40-30(22-7-11-23(12-8-22)32(35,36)37)28(33)29(38-40)21-9-13-24(34)14-10-21/h2-18,27H,19H2,1H3,(H,41,42).
What are the key properties of 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid?
2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 718.98 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-bromo-3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 69289975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).