1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C20H22F3N3O — CID 91772318

IUPAC1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H22F3N3O/c21-20(22,23)18-7-2-1-6-17(18)13-19(27)26-10-4-9-25(11-12-26)15-16-5-3-8-24-14-16/h1-3,5-8,14H,4,9-13,15H2
InChIKeyKACLQXUFUACFHQ-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 91772318) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID91772318
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H22F3N3O/c21-20(22,23)18-7-2-1-6-17(18)13-19(27)26-10-4-9-25(11-12-26)15-16-5-3-8-24-14-16/h1-3,5-8,14H,4,9-13,15H2
InChIKeyKACLQXUFUACFHQ-UHFFFAOYSA-N
XLogP3.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
2-pyridin-3-yl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 56881048
1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone
CID 138386784
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95892145
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 23993903
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 70760964
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 37067319
(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 91836246
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
N-naphthalen-2-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 74224967

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 91772318) is 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccccc1C(F)(F)F)N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KACLQXUFUACFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c21-20(22,23)18-7-2-1-6-17(18)13-19(27)26-10-4-9-25(11-12-26)15-16-5-3-8-24-14-16/h1-3,5-8,14H,4,9-13,15H2.
What are the key properties of 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 377.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91772318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).