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

C26H21ClF3N3O4 — CID 68602642

IUPAC3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid
SMILESCOc1cccc(C)c1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCC(=O)O
InChIInChI=1S/C26H21ClF3N3O4/c1-14-4-3-5-22(37-2)19(14)12-33-25(36)17-10-18(21(27)8-15(17)6-7-24(34)35)20-13-32-23(26(28,29)30)9-16(20)11-31/h3-5,8-10,13H,6-7,12H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyYQYBMEHSUSGNET-UHFFFAOYSA-N
MW531.92 g/mol
LogP5.56
Rot. Bonds8

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

3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid (PubChem CID 68602642) has the molecular formula C26H21ClF3N3O4 and a molecular weight of 531.92 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid
PubChem CID68602642
Molecular FormulaC26H21ClF3N3O4
Molecular Weight531.92 g/mol
Exact Mass531.12
IUPAC Name3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid
SMILESCOc1cccc(C)c1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCC(=O)O
InChIInChI=1S/C26H21ClF3N3O4/c1-14-4-3-5-22(37-2)19(14)12-33-25(36)17-10-18(21(27)8-15(17)6-7-24(34)35)20-13-32-23(26(28,29)30)9-16(20)11-31/h3-5,8-10,13H,6-7,12H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyYQYBMEHSUSGNET-UHFFFAOYSA-N
XLogP5.56
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 55.56
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-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid (CID 68602642) is 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid is COc1cccc(C)c1CNC(=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-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid?
The InChIKey is YQYBMEHSUSGNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4/c1-14-4-3-5-22(37-2)19(14)12-33-25(36)17-10-18(21(27)8-15(17)6-7-24(34)35)20-13-32-23(26(28,29)30)9-16(20)11-31/h3-5,8-10,13H,6-7,12H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid?
3-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid has a molecular weight of 531.92 g/mol, XLogP of 5.56, 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-methoxy-6-methylphenyl)methylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 68602642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).