3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile

C22H20F3N5 — CID 24735005

IUPAC3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCN(c3nccc4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C22H20F3N5/c23-22(24,25)20-6-5-18-19(28-20)7-8-27-21(18)30-10-2-9-29(11-12-30)15-17-4-1-3-16(13-17)14-26/h1,3-8,13H,2,9-12,15H2
InChIKeyAHPUYDCYTRQHEZ-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.23
Rot. Bonds3

About 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile

3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 24735005) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID24735005
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC Name3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCN(c3nccc4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C22H20F3N5/c23-22(24,25)20-6-5-18-19(28-20)7-8-27-21(18)30-10-2-9-29(11-12-30)15-17-4-1-3-16(13-17)14-26/h1,3-8,13H,2,9-12,15H2
InChIKeyAHPUYDCYTRQHEZ-UHFFFAOYSA-N
XLogP4.23
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 24734913
5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-1,6-naphthyridine
CID 24735017
5-piperazin-1-yl-2-(trifluoromethyl)-1,6-naphthyridine
CID 11514685
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
CID 166600533
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperidin-4-yl]methanamine
CID 24735477
5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-8-phenyl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734722
3-[[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethylamino]methyl]benzonitrile;hydrochloride
CID 24735949
5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-8-phenyl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734725
3-[[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]methyl]benzonitrile
CID 172903180
N-[2-[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 24735489
3-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]benzonitrile
CID 67340657

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 24735005) is 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCCN(c3nccc4nc(C(F)(F)F)ccc34)CC2)c1.
What is the InChIKey of 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is AHPUYDCYTRQHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5/c23-22(24,25)20-6-5-18-19(28-20)7-8-27-21(18)30-10-2-9-29(11-12-30)15-17-4-1-3-16(13-17)14-26/h1,3-8,13H,2,9-12,15H2.
What are the key properties of 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 411.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24735005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).