2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C20H12ClF4NO2 — CID 70304219

IUPAC2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)c(-c2cccc(C(F)(F)F)c2)nc1Cc1ccccc1Cl
InChIInChI=1S/C20H12ClF4NO2/c21-15-7-2-1-4-11(15)9-17-14(19(27)28)10-16(22)18(26-17)12-5-3-6-13(8-12)20(23,24)25/h1-8,10H,9H2,(H,27,28)
InChIKeyOHJHGXMCMBNMMT-UHFFFAOYSA-N
MW409.77 g/mol
LogP5.85
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 70304219) has the molecular formula C20H12ClF4NO2 and a molecular weight of 409.77 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID70304219
Molecular FormulaC20H12ClF4NO2
Molecular Weight409.77 g/mol
Exact Mass409.05
IUPAC Name2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)c(-c2cccc(C(F)(F)F)c2)nc1Cc1ccccc1Cl
InChIInChI=1S/C20H12ClF4NO2/c21-15-7-2-1-4-11(15)9-17-14(19(27)28)10-16(22)18(26-17)12-5-3-6-13(8-12)20(23,24)25/h1-8,10H,9H2,(H,27,28)
InChIKeyOHJHGXMCMBNMMT-UHFFFAOYSA-N
XLogP5.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.77
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 70304219) is 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is O=C(O)c1cc(F)c(-c2cccc(C(F)(F)F)c2)nc1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is OHJHGXMCMBNMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4NO2/c21-15-7-2-1-4-11(15)9-17-14(19(27)28)10-16(22)18(26-17)12-5-3-6-13(8-12)20(23,24)25/h1-8,10H,9H2,(H,27,28).
What are the key properties of 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 409.77 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70304219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).