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

C26H19ClF3NO2 — CID 134565285

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one
SMILESO=c1ccn(Cc2ccc(OCc3ccccc3)cc2)c(-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C26H19ClF3NO2/c27-25-22(7-4-8-23(25)26(28,29)30)24-15-20(32)13-14-31(24)16-18-9-11-21(12-10-18)33-17-19-5-2-1-3-6-19/h1-15H,16-17H2
InChIKeyLPWYLDZLCKFSSQ-UHFFFAOYSA-N
MW469.89 g/mol
LogP6.81
Rot. Bonds6

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

2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one (PubChem CID 134565285) has the molecular formula C26H19ClF3NO2 and a molecular weight of 469.89 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one
PubChem CID134565285
Molecular FormulaC26H19ClF3NO2
Molecular Weight469.89 g/mol
Exact Mass469.11
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one
SMILESO=c1ccn(Cc2ccc(OCc3ccccc3)cc2)c(-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C26H19ClF3NO2/c27-25-22(7-4-8-23(25)26(28,29)30)24-15-20(32)13-14-31(24)16-18-9-11-21(12-10-18)33-17-19-5-2-1-3-6-19/h1-15H,16-17H2
InChIKeyLPWYLDZLCKFSSQ-UHFFFAOYSA-N
XLogP6.81
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.89
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one (CID 134565285) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one is O=c1ccn(Cc2ccc(OCc3ccccc3)cc2)c(-c2cccc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one?
The InChIKey is LPWYLDZLCKFSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO2/c27-25-22(7-4-8-23(25)26(28,29)30)24-15-20(32)13-14-31(24)16-18-9-11-21(12-10-18)33-17-19-5-2-1-3-6-19/h1-15H,16-17H2.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one has a molecular weight of 469.89 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-phenylmethoxyphenyl)methyl]pyridin-4-one is sourced from PubChem (CID 134565285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).