4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile

C21H14F3N3O — CID 21110133

IUPAC4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)CC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O/c1-13-19(12-26)18(15-7-5-14(11-25)6-8-15)10-20(28)27(13)17-4-2-3-16(9-17)21(22,23)24/h2-9,18H,10H2,1H3
InChIKeyBQRPKYQJNUVUBG-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.90
Rot. Bonds2

About 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile

4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile (PubChem CID 21110133) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile
PubChem CID21110133
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)CC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3N3O/c1-13-19(12-26)18(15-7-5-14(11-25)6-8-15)10-20(28)27(13)17-4-2-3-16(9-17)21(22,23)24/h2-9,18H,10H2,1H3
InChIKeyBQRPKYQJNUVUBG-UHFFFAOYSA-N
XLogP4.90
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile (CID 21110133) is 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile is CC1=C(C#N)C(c2ccc(C#N)cc2)CC(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is BQRPKYQJNUVUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c1-13-19(12-26)18(15-7-5-14(11-25)6-8-15)10-20(28)27(13)17-4-2-3-16(9-17)21(22,23)24/h2-9,18H,10H2,1H3.
What are the key properties of 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile?
4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 381.36 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 21110133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).