1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

C18H23F3N2O3 — CID 78866185

IUPAC1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1COCCO1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O3/c19-18(20,21)15-4-2-14(3-5-15)12-22-6-1-7-23(9-8-22)17(24)16-13-25-10-11-26-16/h2-5,16H,1,6-13H2
InChIKeyGPDNWHLMKDAJEP-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.16
Rot. Bonds3

About 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 78866185) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID78866185
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1COCCO1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O3/c19-18(20,21)15-4-2-14(3-5-15)12-22-6-1-7-23(9-8-22)17(24)16-13-25-10-11-26-16/h2-5,16H,1,6-13H2
InChIKeyGPDNWHLMKDAJEP-UHFFFAOYSA-N
XLogP2.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(2S)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166340
4-[[4-[(2R)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166341
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 78884393
thiomorpholin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanone
CID 146078359
(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838208
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 112810429

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (CID 78866185) is 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is O=C(C1COCCO1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is GPDNWHLMKDAJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c19-18(20,21)15-4-2-14(3-5-15)12-22-6-1-7-23(9-8-22)17(24)16-13-25-10-11-26-16/h2-5,16H,1,6-13H2.
What are the key properties of 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 372.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78866185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).