6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C28H13F11N2O — CID 59726399

IUPAC6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C28H13F11N2O/c29-20-5-4-16(23(30)10-20)13-41-24(11-22(28(37,38)39)21(12-40)25(41)42)15-3-1-2-14(6-15)17-7-18(26(31,32)33)9-19(8-17)27(34,35)36/h1-11H,13H2
InChIKeyJHJAGIHPPBXNLE-UHFFFAOYSA-N
MW602.40 g/mol
LogP8.44
Rot. Bonds4

About 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726399) has the molecular formula C28H13F11N2O and a molecular weight of 602.40 g/mol. Its IUPAC name is 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726399
Molecular FormulaC28H13F11N2O
Molecular Weight602.40 g/mol
Exact Mass602.09
IUPAC Name6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C28H13F11N2O/c29-20-5-4-16(23(30)10-20)13-41-24(11-22(28(37,38)39)21(12-40)25(41)42)15-3-1-2-14(6-15)17-7-18(26(31,32)33)9-19(8-17)27(34,35)36/h1-11H,13H2
InChIKeyJHJAGIHPPBXNLE-UHFFFAOYSA-N
XLogP8.44
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.40
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726839
6-[3-[3-butylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726653
3-[3-[5-cyano-1-[(2,4-difluorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]benzamide
CID 59726722
6-[3-(4-acetylphenyl)phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726402
1-[(2,4-difluorophenyl)methyl]-6-[3-(3-methylsulfonyl-5-propan-2-ylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726277
1-[(2,4-difluorophenyl)methyl]-6-[3-(4-ethoxy-3-methylsulfonylphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726433
1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[4-(2-phenylethenyl)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67389256
1-[(2,4-difluorophenyl)methyl]-6-[4-[3-ethoxy-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726742
1-[(2,4-difluorophenyl)methyl]-6-[4-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726353
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726531
1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethylsulfonylphenyl)furan-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67389877
1-[(2,4-difluorophenyl)methyl]-6-[4-(3,4-dimethoxyphenyl)phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59726828

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726399) is 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JHJAGIHPPBXNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F11N2O/c29-20-5-4-16(23(30)10-20)13-41-24(11-22(28(37,38)39)21(12-40)25(41)42)15-3-1-2-14(6-15)17-7-18(26(31,32)33)9-19(8-17)27(34,35)36/h1-11H,13H2.
What are the key properties of 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 602.40 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-1-[(2,4-difluorophenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).