5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one

C26H22F3NO — CID 90733166

IUPAC5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C(C2=C(C)C=NCC2c2ccccc2)=CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3NO/c1-16-11-24(31)22(13-21(16)19-9-6-10-20(12-19)26(27,28)29)25-17(2)14-30-15-23(25)18-7-4-3-5-8-18/h3-14,21,23H,15H2,1-2H3
InChIKeyXQONIWFNLRIENZ-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.43
Rot. Bonds3

About 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one

5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one (PubChem CID 90733166) has the molecular formula C26H22F3NO and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
PubChem CID90733166
Molecular FormulaC26H22F3NO
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C(C2=C(C)C=NCC2c2ccccc2)=CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22F3NO/c1-16-11-24(31)22(13-21(16)19-9-6-10-20(12-19)26(27,28)29)25-17(2)14-30-15-23(25)18-7-4-3-5-8-18/h3-14,21,23H,15H2,1-2H3
InChIKeyXQONIWFNLRIENZ-UHFFFAOYSA-N
XLogP6.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one (CID 90733166) is 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one is CC1=CC(=O)C(C2=C(C)C=NCC2c2ccccc2)=CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one?
The InChIKey is XQONIWFNLRIENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO/c1-16-11-24(31)22(13-21(16)19-9-6-10-20(12-19)26(27,28)29)25-17(2)14-30-15-23(25)18-7-4-3-5-8-18/h3-14,21,23H,15H2,1-2H3.
What are the key properties of 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one?
5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one has a molecular weight of 421.46 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-methyl-3-phenyl-2,3-dihydropyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 90733166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).