1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile

C27H19F4N3O — CID 4840484

IUPAC1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile
SMILESCn1c(=O)c(C#N)c(-c2ccc(F)cc2)c2c3c(c(-c4cccc(C(F)(F)F)c4)nc21)CCCC3
InChIInChI=1S/C27H19F4N3O/c1-34-25-23(22(21(14-32)26(34)35)15-9-11-18(28)12-10-15)19-7-2-3-8-20(19)24(33-25)16-5-4-6-17(13-16)27(29,30)31/h4-6,9-13H,2-3,7-8H2,1H3
InChIKeyAGJRXZHQGOUEHH-UHFFFAOYSA-N
MW477.46 g/mol
LogP6.18
Rot. Bonds2

About 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile

1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile (PubChem CID 4840484) has the molecular formula C27H19F4N3O and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile
PubChem CID4840484
Molecular FormulaC27H19F4N3O
Molecular Weight477.46 g/mol
Exact Mass477.15
IUPAC Name1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile
SMILESCn1c(=O)c(C#N)c(-c2ccc(F)cc2)c2c3c(c(-c4cccc(C(F)(F)F)c4)nc21)CCCC3
InChIInChI=1S/C27H19F4N3O/c1-34-25-23(22(21(14-32)26(34)35)15-9-11-18(28)12-10-15)19-7-2-3-8-20(19)24(33-25)16-5-4-6-17(13-16)27(29,30)31/h4-6,9-13H,2-3,7-8H2,1H3
InChIKeyAGJRXZHQGOUEHH-UHFFFAOYSA-N
XLogP6.18
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 3585332
5-amino-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309905
2-amino-5-ethyl-6-phenyl-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3400568
2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 1488766
1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2768135
2-amino-4-(4-methylphenyl)-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarbonitrile
CID 162537916
2-(3-fluorophenyl)-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 122525972
3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 2768142
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
4-(4-fluorophenyl)-1-methyl-2-oxo-6-phenylpyridine-3-carbonitrile
CID 175962931
4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile
CID 53254110
4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 131743309

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile (CID 4840484) is 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile is Cn1c(=O)c(C#N)c(-c2ccc(F)cc2)c2c3c(c(-c4cccc(C(F)(F)F)c4)nc21)CCCC3.
What is the InChIKey of 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile?
The InChIKey is AGJRXZHQGOUEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N3O/c1-34-25-23(22(21(14-32)26(34)35)15-9-11-18(28)12-10-15)19-7-2-3-8-20(19)24(33-25)16-5-4-6-17(13-16)27(29,30)31/h4-6,9-13H,2-3,7-8H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile?
1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile has a molecular weight of 477.46 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methyl-3-oxo-6-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[c][1,8]naphthyridine-2-carbonitrile is sourced from PubChem (CID 4840484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).