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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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).