1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one

C19H12Cl2F3NO — CID 134565262

IUPAC1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESO=c1ccn(Cc2ccc(Cl)cc2)c(-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C19H12Cl2F3NO/c20-13-6-4-12(5-7-13)11-25-9-8-14(26)10-17(25)15-2-1-3-16(18(15)21)19(22,23)24/h1-10H,11H2
InChIKeyKXMUNHMELWCJKN-UHFFFAOYSA-N
MW398.21 g/mol
LogP5.89
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one

1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 134565262) has the molecular formula C19H12Cl2F3NO and a molecular weight of 398.21 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID134565262
Molecular FormulaC19H12Cl2F3NO
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESO=c1ccn(Cc2ccc(Cl)cc2)c(-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C19H12Cl2F3NO/c20-13-6-4-12(5-7-13)11-25-9-8-14(26)10-17(25)15-2-1-3-16(18(15)21)19(22,23)24/h1-10H,11H2
InChIKeyKXMUNHMELWCJKN-UHFFFAOYSA-N
XLogP5.89
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.21
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one (CID 134565262) is 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one is O=c1ccn(Cc2ccc(Cl)cc2)c(-c2cccc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is KXMUNHMELWCJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO/c20-13-6-4-12(5-7-13)11-25-9-8-14(26)10-17(25)15-2-1-3-16(18(15)21)19(22,23)24/h1-10H,11H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 398.21 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 134565262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).