3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid

C30H25ClF3N3O6S — CID 67969684

IUPAC3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)c(SC(F)(F)F)c2)n1
InChIInChI=1S/C30H25ClF3N3O6S/c31-22-11-8-18(13-26(22)44-30(32,33)34)16-37-24(28(40)41)15-23(36-37)27(39)35-21(14-25(38)29(42)43)12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,13,15,21,25,38H,12,14,16H2,(H,35,39)(H,40,41)(H,42,43)/t21-,25?/m1/s1
InChIKeyGLHMRPYQAGCJLC-JGKWMGOWSA-N
MW648.06 g/mol
LogP5.74
Rot. Bonds12

About 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid

3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 67969684) has the molecular formula C30H25ClF3N3O6S and a molecular weight of 648.06 g/mol. Its IUPAC name is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid
PubChem CID67969684
Molecular FormulaC30H25ClF3N3O6S
Molecular Weight648.06 g/mol
Exact Mass647.11
IUPAC Name3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)c(SC(F)(F)F)c2)n1
InChIInChI=1S/C30H25ClF3N3O6S/c31-22-11-8-18(13-26(22)44-30(32,33)34)16-37-24(28(40)41)15-23(36-37)27(39)35-21(14-25(38)29(42)43)12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,13,15,21,25,38H,12,14,16H2,(H,35,39)(H,40,41)(H,42,43)/t21-,25?/m1/s1
InChIKeyGLHMRPYQAGCJLC-JGKWMGOWSA-N
XLogP5.74
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.06
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid (CID 67969684) is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2ccc(Cl)c(SC(F)(F)F)c2)n1.
What is the InChIKey of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is GLHMRPYQAGCJLC-JGKWMGOWSA-N. The full InChI is InChI=1S/C30H25ClF3N3O6S/c31-22-11-8-18(13-26(22)44-30(32,33)34)16-37-24(28(40)41)15-23(36-37)27(39)35-21(14-25(38)29(42)43)12-17-6-9-20(10-7-17)19-4-2-1-3-5-19/h1-11,13,15,21,25,38H,12,14,16H2,(H,35,39)(H,40,41)(H,42,43)/t21-,25?/m1/s1.
What are the key properties of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid?
3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 648.06 g/mol, XLogP of 5.74, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67969684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).