2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid

C21H15ClF3NO2 — CID 90111638

IUPAC2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)
InChIKeyLTSUMTMGJHPGFX-UHFFFAOYSA-N
MW405.80 g/mol
LogP5.64
Rot. Bonds5

About 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid

2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid (PubChem CID 90111638) has the molecular formula C21H15ClF3NO2 and a molecular weight of 405.80 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid
PubChem CID90111638
Molecular FormulaC21H15ClF3NO2
Molecular Weight405.80 g/mol
Exact Mass405.07
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)
InChIKeyLTSUMTMGJHPGFX-UHFFFAOYSA-N
XLogP5.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.80
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid (CID 90111638) is 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid?
The InChIKey is LTSUMTMGJHPGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid?
2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid has a molecular weight of 405.80 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]acetic acid is sourced from PubChem (CID 90111638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).