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

C25H19ClF3N3O6 — CID 142789764

IUPAC3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(O)C(=O)O
InChIInChI=1S/C25H19ClF3N3O6/c1-37-20-5-3-2-4-13(20)10-32-23(34)16-7-15(18(26)8-21(16)38-12-19(33)24(35)36)17-11-31-22(25(27,28)29)6-14(17)9-30/h2-8,11,19,33H,10,12H2,1H3,(H,32,34)(H,35,36)
InChIKeyZPEGFBHOEVFSFT-UHFFFAOYSA-N
MW549.89 g/mol
LogP4.06
Rot. Bonds9

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

3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid (PubChem CID 142789764) has the molecular formula C25H19ClF3N3O6 and a molecular weight of 549.89 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid
PubChem CID142789764
Molecular FormulaC25H19ClF3N3O6
Molecular Weight549.89 g/mol
Exact Mass549.09
IUPAC Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(O)C(=O)O
InChIInChI=1S/C25H19ClF3N3O6/c1-37-20-5-3-2-4-13(20)10-32-23(34)16-7-15(18(26)8-21(16)38-12-19(33)24(35)36)17-11-31-22(25(27,28)29)6-14(17)9-30/h2-8,11,19,33H,10,12H2,1H3,(H,32,34)(H,35,36)
InChIKeyZPEGFBHOEVFSFT-UHFFFAOYSA-N
XLogP4.06
TPSA141.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.89
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid
CID 142789772
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-[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-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide
CID 141327326
4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
CID 91390305
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide
CID 140552391
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2-cyanophenyl)benzamide
CID 112833774
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid?
The IUPAC name of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid (CID 142789764) is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid is COc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(O)C(=O)O.
What is the InChIKey of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid?
The InChIKey is ZPEGFBHOEVFSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O6/c1-37-20-5-3-2-4-13(20)10-32-23(34)16-7-15(18(26)8-21(16)38-12-19(33)24(35)36)17-11-31-22(25(27,28)29)6-14(17)9-30/h2-8,11,19,33H,10,12H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid?
3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid has a molecular weight of 549.89 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 142789764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).