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

C19H11BrCl2F3NO — CID 134565229

IUPAC5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C19H11BrCl2F3NO/c20-15-10-26(9-11-3-1-4-12(21)7-11)16(8-17(15)27)13-5-2-6-14(18(13)22)19(23,24)25/h1-8,10H,9H2
InChIKeyLPNYWGKXLMVROP-UHFFFAOYSA-N
MW477.11 g/mol
LogP6.65
Rot. Bonds3

About 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one

5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 134565229) has the molecular formula C19H11BrCl2F3NO and a molecular weight of 477.11 g/mol. Its IUPAC name is 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID134565229
Molecular FormulaC19H11BrCl2F3NO
Molecular Weight477.11 g/mol
Exact Mass474.94
IUPAC Name5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESO=c1cc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2cccc(Cl)c2)cc1Br
InChIInChI=1S/C19H11BrCl2F3NO/c20-15-10-26(9-11-3-1-4-12(21)7-11)16(8-17(15)27)13-5-2-6-14(18(13)22)19(23,24)25/h1-8,10H,9H2
InChIKeyLPNYWGKXLMVROP-UHFFFAOYSA-N
XLogP6.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.11
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one (CID 134565229) is 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one is O=c1cc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2cccc(Cl)c2)cc1Br.
What is the InChIKey of 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is LPNYWGKXLMVROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrCl2F3NO/c20-15-10-26(9-11-3-1-4-12(21)7-11)16(8-17(15)27)13-5-2-6-14(18(13)22)19(23,24)25/h1-8,10H,9H2.
What are the key properties of 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one?
5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 477.11 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-chlorophenyl)methyl]-2-[2-chloro-3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 134565229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).