2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid

C24H17ClF3N3O4S — CID 142789772

IUPAC2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1SCC(=O)O
InChIInChI=1S/C24H17ClF3N3O4S/c1-35-19-5-3-2-4-13(19)10-31-23(34)16-7-15(18(25)8-20(16)36-12-22(32)33)17-11-30-21(24(26,27)28)6-14(17)9-29/h2-8,11H,10,12H2,1H3,(H,31,34)(H,32,33)
InChIKeyNGUHIRWHSZBSPZ-UHFFFAOYSA-N
MW535.93 g/mol
LogP5.41
Rot. Bonds8

About 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid

2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid (PubChem CID 142789772) has the molecular formula C24H17ClF3N3O4S and a molecular weight of 535.93 g/mol. Its IUPAC name is 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid
PubChem CID142789772
Molecular FormulaC24H17ClF3N3O4S
Molecular Weight535.93 g/mol
Exact Mass535.06
IUPAC Name2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1SCC(=O)O
InChIInChI=1S/C24H17ClF3N3O4S/c1-35-19-5-3-2-4-13(19)10-31-23(34)16-7-15(18(25)8-20(16)36-12-22(32)33)17-11-30-21(24(26,27)28)6-14(17)9-29/h2-8,11H,10,12H2,1H3,(H,31,34)(H,32,33)
InChIKeyNGUHIRWHSZBSPZ-UHFFFAOYSA-N
XLogP5.41
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid
CID 142789764
2-trimethylsilylethyl 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]acetate
CID 142789732
3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid
CID 142789746
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide
CID 141327326
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid
CID 68603108
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide
CID 140552391
3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid
CID 68603155
2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid
CID 59410237
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171803914
4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
CID 91390305
3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid (CID 142789772) is 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid is COc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1SCC(=O)O.
What is the InChIKey of 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid?
The InChIKey is NGUHIRWHSZBSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4S/c1-35-19-5-3-2-4-13(19)10-31-23(34)16-7-15(18(25)8-20(16)36-12-22(32)33)17-11-30-21(24(26,27)28)6-14(17)9-29/h2-8,11H,10,12H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid?
2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid has a molecular weight of 535.93 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 142789772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).