2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid

C22H18F3NO3 — CID 58415896

IUPAC2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
SMILESCOc1cccc(-c2ncc(Cc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C22H18F3NO3/c1-13-6-7-15(18(8-13)21(27)28)9-14-10-19(22(23,24)25)20(26-12-14)16-4-3-5-17(11-16)29-2/h3-8,10-12H,9H2,1-2H3,(H,27,28)
InChIKeyFRDWKPGIRXBLFM-UHFFFAOYSA-N
MW401.38 g/mol
LogP5.37
Rot. Bonds5

About 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid

2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid (PubChem CID 58415896) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
PubChem CID58415896
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid
SMILESCOc1cccc(-c2ncc(Cc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C22H18F3NO3/c1-13-6-7-15(18(8-13)21(27)28)9-14-10-19(22(23,24)25)20(26-12-14)16-4-3-5-17(11-16)29-2/h3-8,10-12H,9H2,1-2H3,(H,27,28)
InChIKeyFRDWKPGIRXBLFM-UHFFFAOYSA-N
XLogP5.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid
CID 58415904
2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 142788108
2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
CID 104736791
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid
CID 58415881
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58075174
ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
CID 57479002
5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid
CID 58415794
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid;5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
CID 159286301
1-(2-bromo-5-methylphenyl)-2-(3-methoxyphenyl)ethanone
CID 81110990

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid (CID 58415896) is 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid is COc1cccc(-c2ncc(Cc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1.
What is the InChIKey of 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid?
The InChIKey is FRDWKPGIRXBLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-13-6-7-15(18(8-13)21(27)28)9-14-10-19(22(23,24)25)20(26-12-14)16-4-3-5-17(11-16)29-2/h3-8,10-12H,9H2,1-2H3,(H,27,28).
What are the key properties of 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid?
2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid has a molecular weight of 401.38 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylbenzoic acid is sourced from PubChem (CID 58415896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).