1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride

C22H22ClF3N4O — CID 24734768

IUPAC1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCN(c2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1.Cl
InChIInChI=1S/C22H21F3N4O.ClH/c1-15(30)28-10-5-11-29(13-12-28)21-17-8-9-19(22(23,24)25)27-20(17)18(14-26-21)16-6-3-2-4-7-16;/h2-4,6-9,14H,5,10-13H2,1H3;1H
InChIKeyLEENWAMPTYZINO-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.80
Rot. Bonds2

About 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride

1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride (PubChem CID 24734768) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
PubChem CID24734768
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCN(c2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1.Cl
InChIInChI=1S/C22H21F3N4O.ClH/c1-15(30)28-10-5-11-29(13-12-28)21-17-8-9-19(22(23,24)25)27-20(17)18(14-26-21)16-6-3-2-4-7-16;/h2-4,6-9,14H,5,10-13H2,1H3;1H
InChIKeyLEENWAMPTYZINO-UHFFFAOYSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734770
1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 24734629
(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734771
[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 24734739
3-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carbonyl]benzonitrile
CID 24734737
(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
N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
CID 24734644
5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-8-phenyl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734722
5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-8-phenyl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734725
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethyl]urea
CID 24735919
1,2-oxazol-5-yl-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]methanone
CID 24734599

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride (CID 24734768) is 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride is CC(=O)N1CCCN(c2ncc(-c3ccccc3)c3nc(C(F)(F)F)ccc23)CC1.Cl.
What is the InChIKey of 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride?
The InChIKey is LEENWAMPTYZINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O.ClH/c1-15(30)28-10-5-11-29(13-12-28)21-17-8-9-19(22(23,24)25)27-20(17)18(14-26-21)16-6-3-2-4-7-16;/h2-4,6-9,14H,5,10-13H2,1H3;1H.
What are the key properties of 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride?
1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride has a molecular weight of 450.89 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 24734768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).