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

C16H19F3N2O2 — CID 134061591

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O2/c1-12(22)20-6-3-7-21(9-8-20)15(23)11-13-4-2-5-14(10-13)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyAYGSGZRVHSEYMO-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.33
Rot. Bonds2

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

1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 134061591) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID134061591
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3N2O2/c1-12(22)20-6-3-7-21(9-8-20)15(23)11-13-4-2-5-14(10-13)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyAYGSGZRVHSEYMO-UHFFFAOYSA-N
XLogP2.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78905090
1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91629507

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 134061591) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is CC(=O)N1CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AYGSGZRVHSEYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-12(22)20-6-3-7-21(9-8-20)15(23)11-13-4-2-5-14(10-13)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 328.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 134061591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).