3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile

C27H20F3N5O — CID 24734737

IUPAC3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3ncc(-c4ccccc4)c4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C27H20F3N5O/c28-27(29,30)23-10-9-21-24(33-23)22(19-6-2-1-3-7-19)17-32-25(21)34-11-13-35(14-12-34)26(36)20-8-4-5-18(15-20)16-31/h1-10,15,17H,11-14H2
InChIKeyOLLBYXKWODUJGC-UHFFFAOYSA-N
MW487.49 g/mol
LogP5.15
Rot. Bonds3

About 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile

3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 24734737) has the molecular formula C27H20F3N5O and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID24734737
Molecular FormulaC27H20F3N5O
Molecular Weight487.49 g/mol
Exact Mass487.16
IUPAC Name3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3ncc(-c4ccccc4)c4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C27H20F3N5O/c28-27(29,30)23-10-9-21-24(33-23)22(19-6-2-1-3-7-19)17-32-25(21)34-11-13-35(14-12-34)26(36)20-8-4-5-18(15-20)16-31/h1-10,15,17H,11-14H2
InChIKeyOLLBYXKWODUJGC-UHFFFAOYSA-N
XLogP5.15
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 24734739
(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734771
1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 24734768
cyclopropyl-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734770
5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-8-phenyl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734722
2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397171
3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride
CID 24735949
1,2-oxazol-5-yl-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]methanone
CID 24734599
N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxamide
CID 24734605
1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 24734629
(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734638
N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
CID 24734643

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile (CID 24734737) is 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(c3ncc(-c4ccccc4)c4nc(C(F)(F)F)ccc34)CC2)c1.
What is the InChIKey of 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is OLLBYXKWODUJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O/c28-27(29,30)23-10-9-21-24(33-23)22(19-6-2-1-3-7-19)17-32-25(21)34-11-13-35(14-12-34)26(36)20-8-4-5-18(15-20)16-31/h1-10,15,17H,11-14H2.
What are the key properties of 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile?
3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 487.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 24734737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).