5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid

C20H13ClF3NO2 — CID 58415855

IUPAC5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Cc1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C20H13ClF3NO2/c21-14-7-6-13(16(10-14)19(26)27)9-12-5-8-18(25-11-12)15-3-1-2-4-17(15)20(22,23)24/h1-8,10-11H,9H2,(H,26,27)
InChIKeyJABGDOUWTUHGBM-UHFFFAOYSA-N
MW391.78 g/mol
LogP5.71
Rot. Bonds4

About 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid

5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid (PubChem CID 58415855) has the molecular formula C20H13ClF3NO2 and a molecular weight of 391.78 g/mol. Its IUPAC name is 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid
PubChem CID58415855
Molecular FormulaC20H13ClF3NO2
Molecular Weight391.78 g/mol
Exact Mass391.06
IUPAC Name5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Cc1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C20H13ClF3NO2/c21-14-7-6-13(16(10-14)19(26)27)9-12-5-8-18(25-11-12)15-3-1-2-4-17(15)20(22,23)24/h1-8,10-11H,9H2,(H,26,27)
InChIKeyJABGDOUWTUHGBM-UHFFFAOYSA-N
XLogP5.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.78
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

US10143681, Example 23
CID 134261848
4-(2-Pyridyl)Benzoic Acid
CID 821692
4-(3,4-Dichlorophenyl)picolinic acid
CID 23445016
2-(3,4-Dichlorophenyl)isonicotinic acid
CID 23445120
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
2-(1-((4-Carboxy-3-fluorophenyl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)pyridine 1-oxide
CID 134261841
US10143681, Example 89
CID 134261907
2-(1-((4-Carboxyphenyl)amino)-3-(2-(fluoromethyl)cyclopropyl)-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)pyridine 1-oxide
CID 134261948
2-(1-((4-Carboxy-3-fluorophenyl)amino)-3-cyclobutyl-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)pyridine 1-oxide
CID 134261966
US10143681, Example 62
CID 134261987
US10143681, Example 4
CID 134261992
2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-(2-(trifluoromethyl)cyclopropyl) propan-2-yl)-5-(3-chloro-6-(difluoromethyl)-2-fluorophenyl)pyridine 1-oxide
CID 137554360

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid?
The IUPAC name of 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid (CID 58415855) is 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid is O=C(O)c1cc(Cl)ccc1Cc1ccc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid?
The InChIKey is JABGDOUWTUHGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO2/c21-14-7-6-13(16(10-14)19(26)27)9-12-5-8-18(25-11-12)15-3-1-2-4-17(15)20(22,23)24/h1-8,10-11H,9H2,(H,26,27).
What are the key properties of 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid?
5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid has a molecular weight of 391.78 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 58415855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).