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

CID 24983553
CID 24983553
CID 25158740
CID 25158740
CID 25158741
CID 25158741
CID 25158742
CID 25158742
CID 25158986
CID 25158986
CID 25158987
CID 25158987
CID 25158988
CID 25158988
CID 25158989
CID 25158989
CID 25159258
CID 25159258
CID 25159259
CID 25159259
CID 25159260
CID 25159260
CID 25159261
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).