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

C25H19ClF3N3O4 — CID 68602516

IUPAC3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCC(=O)O
InChIInChI=1S/C25H19ClF3N3O4/c1-36-21-5-3-2-4-15(21)12-32-24(35)17-10-18(20(26)8-14(17)6-7-23(33)34)19-13-31-22(25(27,28)29)9-16(19)11-30/h2-5,8-10,13H,6-7,12H2,1H3,(H,32,35)(H,33,34)
InChIKeyZQIRUOVPXFCUQL-UHFFFAOYSA-N
MW517.89 g/mol
LogP5.25
Rot. Bonds8

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

3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid (PubChem CID 68602516) has the molecular formula C25H19ClF3N3O4 and a molecular weight of 517.89 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid
PubChem CID68602516
Molecular FormulaC25H19ClF3N3O4
Molecular Weight517.89 g/mol
Exact Mass517.10
IUPAC Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCC(=O)O
InChIInChI=1S/C25H19ClF3N3O4/c1-36-21-5-3-2-4-15(21)12-32-24(35)17-10-18(20(26)8-14(17)6-7-23(33)34)19-13-31-22(25(27,28)29)9-16(19)11-30/h2-5,8-10,13H,6-7,12H2,1H3,(H,32,35)(H,33,34)
InChIKeyZQIRUOVPXFCUQL-UHFFFAOYSA-N
XLogP5.25
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid (CID 68602516) is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid is COc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCC(=O)O.
What is the InChIKey of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid?
The InChIKey is ZQIRUOVPXFCUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O4/c1-36-21-5-3-2-4-15(21)12-32-24(35)17-10-18(20(26)8-14(17)6-7-23(33)34)19-13-31-22(25(27,28)29)9-16(19)11-30/h2-5,8-10,13H,6-7,12H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid?
3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]propanoic acid has a molecular weight of 517.89 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]phenyl]propanoic acid is sourced from PubChem (CID 68602516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).