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

C22H20F3N5 — CID 24734913

IUPAC3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(Nc3nccc4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C22H20F3N5/c23-22(24,25)20-5-4-18-19(29-20)6-9-27-21(18)28-17-7-10-30(11-8-17)14-16-3-1-2-15(12-16)13-26/h1-6,9,12,17H,7-8,10-11,14H2,(H,27,28)
InChIKeyIJNHLMFHBUBMDF-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.60
Rot. Bonds4

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

3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 24734913) 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]amino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
PubChem CID24734913
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC Name3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(Nc3nccc4nc(C(F)(F)F)ccc34)CC2)c1
InChIInChI=1S/C22H20F3N5/c23-22(24,25)20-5-4-18-19(29-20)6-9-27-21(18)28-17-7-10-30(11-8-17)14-16-3-1-2-15(12-16)13-26/h1-6,9,12,17H,7-8,10-11,14H2,(H,27,28)
InChIKeyIJNHLMFHBUBMDF-UHFFFAOYSA-N
XLogP4.60
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 24735005
1-[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]ethanone
CID 24734928
3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 167935104
(Z)-but-2-enoic acid;3-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 90724043
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile
CID 66904531
N-[2-[[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-methylamino]-4-pyridinyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 45481497
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401908
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24960231
N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)-1,6-naphthyridin-5-amine;hydrate;hydrochloride
CID 44890802
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133386927

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile (CID 24734913) is 3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(Nc3nccc4nc(C(F)(F)F)ccc34)CC2)c1.
What is the InChIKey of 3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is IJNHLMFHBUBMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5/c23-22(24,25)20-5-4-18-19(29-20)6-9-27-21(18)28-17-7-10-30(11-8-17)14-16-3-1-2-15(12-16)13-26/h1-6,9,12,17H,7-8,10-11,14H2,(H,27,28).
What are the key properties of 3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile?
3-[[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 411.43 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 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]amino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24734913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).