3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid

C25H19ClF3N3O4 — CID 25159257

IUPAC3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
SMILESCc1cccc(OCCC(=O)O)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C25H19ClF3N3O4/c1-14-4-3-5-20(36-9-8-22(33)34)23(14)32(2)24(35)15-6-7-19(26)17(10-15)18-13-31-21(25(27,28)29)11-16(18)12-30/h3-7,10-11,13H,8-9H2,1-2H3,(H,33,34)
InChIKeySOXVFBQBELYQOH-UHFFFAOYSA-N
MW517.89 g/mol
LogP5.73
Rot. Bonds7

About 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid

3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid (PubChem CID 25159257) has the molecular formula C25H19ClF3N3O4 and a molecular weight of 517.89 g/mol. Its IUPAC name is 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
PubChem CID25159257
Molecular FormulaC25H19ClF3N3O4
Molecular Weight517.89 g/mol
Exact Mass517.10
IUPAC Name3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
SMILESCc1cccc(OCCC(=O)O)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C25H19ClF3N3O4/c1-14-4-3-5-20(36-9-8-22(33)34)23(14)32(2)24(35)15-6-7-19(26)17(10-15)18-13-31-21(25(27,28)29)11-16(18)12-30/h3-7,10-11,13H,8-9H2,1-2H3,(H,33,34)
InChIKeySOXVFBQBELYQOH-UHFFFAOYSA-N
XLogP5.73
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid with MolForge

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Related Compounds

4-[5-Chloro-4-[4-cyano-6-(trifluoromethyl)pyridin-3-yl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]butanoic acid
CID 24983553
3-[2-[[4-Chloro-3-[4-methyl-6-(trifluoromethyl)pyridin-3-yl]benzoyl]-methylamino]phenoxy]propanoic acid
CID 25158740
3-(2-{[4-Chloro-3-(4-cyano-6-trifluoromethyl-pyridin-3-yl)-benzoyl]-methyl-amino}-phenoxy)-propionic acid
CID 25158741
3-[2-[[4-Chloro-3-[4-methyl-6-(trifluoromethyl)pyridin-3-yl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25158742
Methyl 2-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)pyridin-3-yl]-2-methoxybenzoyl]-methylamino]benzoate
CID 25158986
4-chloro-5-[4-cyano-6-(trifluoromethyl)pyridin-3-yl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide
CID 25158987
3-[5-Chloro-4-[4-cyano-6-(trifluoromethyl)pyridin-3-yl]-2-[(2-methoxy-6-methylphenyl)-methylcarbamoyl]phenoxy]propanoic acid
CID 25158988
4-{5-Chloro-4-(4-cyano-6-trifluoromethyl-pyridin-3-yl)-2-[(2-methoxy-phenyl)-methyl-carbamoyl]-phenoxy}-butyric acid
CID 25158989
4-[5-Chloro-2-[(5-chloro-2-methoxyphenyl)-methylcarbamoyl]-4-[4-cyano-6-(trifluoromethyl)pyridin-3-yl]phenoxy]butanoic acid
CID 25159258
4-[5-Chloro-4-[4-cyano-6-(trifluoromethyl)pyridin-3-yl]-2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]phenoxy]butanoic acid
CID 25159259
4-[5-Chloro-4-[4-cyano-6-(trifluoromethyl)pyridin-3-yl]-2-[methyl-[2-(1,3-oxazol-5-yl)phenyl]carbamoyl]phenoxy]butanoic acid
CID 25159260
4-[5-Chloro-4-[4-cyano-6-(trifluoromethyl)pyridin-3-yl]-2-[(2-fluoro-6-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoic acid
CID 25159261

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid?
The IUPAC name of 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid (CID 25159257) is 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid?
The canonical SMILES for 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid is Cc1cccc(OCCC(=O)O)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1.
What is the InChIKey of 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid?
The InChIKey is SOXVFBQBELYQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O4/c1-14-4-3-5-20(36-9-8-22(33)34)23(14)32(2)24(35)15-6-7-19(26)17(10-15)18-13-31-21(25(27,28)29)11-16(18)12-30/h3-7,10-11,13H,8-9H2,1-2H3,(H,33,34).
What are the key properties of 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid?
3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid has a molecular weight of 517.89 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid is sourced from PubChem (CID 25159257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).