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

C26H21ClF3N3O6 — CID 68603108

IUPAC4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(O)CC(=O)O
InChIInChI=1S/C26H21ClF3N3O6/c1-33(20-5-3-4-6-21(20)38-2)25(37)17-9-16(18-12-32-23(26(28,29)30)7-14(18)11-31)19(27)10-22(17)39-13-15(34)8-24(35)36/h3-7,9-10,12,15,34H,8,13H2,1-2H3,(H,35,36)
InChIKeyBCAVGZKLHLRHTQ-UHFFFAOYSA-N
MW563.92 g/mol
LogP4.79
Rot. Bonds9

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

4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid (PubChem CID 68603108) has the molecular formula C26H21ClF3N3O6 and a molecular weight of 563.92 g/mol. Its IUPAC name is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid
PubChem CID68603108
Molecular FormulaC26H21ClF3N3O6
Molecular Weight563.92 g/mol
Exact Mass563.11
IUPAC Name4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(O)CC(=O)O
InChIInChI=1S/C26H21ClF3N3O6/c1-33(20-5-3-4-6-21(20)38-2)25(37)17-9-16(18-12-32-23(26(28,29)30)7-14(18)11-31)19(27)10-22(17)39-13-15(34)8-24(35)36/h3-7,9-10,12,15,34H,8,13H2,1-2H3,(H,35,36)
InChIKeyBCAVGZKLHLRHTQ-UHFFFAOYSA-N
XLogP4.79
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.92
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide
CID 141327326
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide
CID 140552391
3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenoxy]-2-hydroxypropanoic acid
CID 142789764
3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid
CID 68603155
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid
CID 68602194
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
2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]sulfanylacetic acid
CID 142789772
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
CID 171804056
2-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[methyl(phenyl)sulfamoyl]phenoxy]acetic acid
CID 59410237
4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid
CID 68603050
3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid
CID 142789746
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide
CID 68603129

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid?
The IUPAC name of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid (CID 68603108) is 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid is COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCC(O)CC(=O)O.
What is the InChIKey of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid?
The InChIKey is BCAVGZKLHLRHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O6/c1-33(20-5-3-4-6-21(20)38-2)25(37)17-9-16(18-12-32-23(26(28,29)30)7-14(18)11-31)19(27)10-22(17)39-13-15(34)8-24(35)36/h3-7,9-10,12,15,34H,8,13H2,1-2H3,(H,35,36).
What are the key properties of 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid?
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid has a molecular weight of 563.92 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid is sourced from PubChem (CID 68603108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).