4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid

C26H24ClF3N2O4 — CID 68602729

IUPAC4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid
SMILESCOc1cccc(CCCC(=O)O)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C26H24ClF3N2O4/c1-15-12-22(26(28,29)30)31-14-19(15)18-13-17(10-11-20(18)27)25(35)32(2)24-16(7-5-9-23(33)34)6-4-8-21(24)36-3/h4,6,8,10-14H,5,7,9H2,1-3H3,(H,33,34)
InChIKeyHZEYKKCTELDFPO-UHFFFAOYSA-N
MW520.94 g/mol
LogP6.42
Rot. Bonds8

About 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid

4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid (PubChem CID 68602729) has the molecular formula C26H24ClF3N2O4 and a molecular weight of 520.94 g/mol. Its IUPAC name is 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid
PubChem CID68602729
Molecular FormulaC26H24ClF3N2O4
Molecular Weight520.94 g/mol
Exact Mass520.14
IUPAC Name4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid
SMILESCOc1cccc(CCCC(=O)O)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C26H24ClF3N2O4/c1-15-12-22(26(28,29)30)31-14-19(15)18-13-17(10-11-20(18)27)25(35)32(2)24-16(7-5-9-23(33)34)6-4-8-21(24)36-3/h4,6,8,10-14H,5,7,9H2,1-3H3,(H,33,34)
InChIKeyHZEYKKCTELDFPO-UHFFFAOYSA-N
XLogP6.42
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid with MolForge

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Related Compounds

3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257
4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid
CID 68603050
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
CID 146445514
4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68603063
4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68602128
methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate
CID 68600987
ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate
CID 59370373
4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68603878
N-[2-(5-amino-5-oxopentoxy)phenyl]-4-chloro-3-(6-chloro-4-methyl-3-pyridinyl)-N-methylbenzamide
CID 141327327
4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide
CID 59370340
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
3-[5-chloro-2-[(2-methoxyphenyl)methylcarbamoyl]-4-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]phenoxy]propanoic acid
CID 142789746

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid?
The IUPAC name of 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid (CID 68602729) is 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid?
The canonical SMILES for 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid is COc1cccc(CCCC(=O)O)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C)c1.
What is the InChIKey of 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid?
The InChIKey is HZEYKKCTELDFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N2O4/c1-15-12-22(26(28,29)30)31-14-19(15)18-13-17(10-11-20(18)27)25(35)32(2)24-16(7-5-9-23(33)34)6-4-8-21(24)36-3/h4,6,8,10-14H,5,7,9H2,1-3H3,(H,33,34).
What are the key properties of 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid?
4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid has a molecular weight of 520.94 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid is sourced from PubChem (CID 68602729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).