1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one

C20H22F3N3O2 — CID 78840368

IUPAC1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
SMILESO=C(Cn1ccccc1=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)17-7-5-16(6-8-17)14-24-9-3-11-25(13-12-24)19(28)15-26-10-2-1-4-18(26)27/h1-2,4-8,10H,3,9,11-15H2
InChIKeyHOYQWRNDCHLKJX-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.60
Rot. Bonds4

About 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one

1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one (PubChem CID 78840368) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
PubChem CID78840368
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
SMILESO=C(Cn1ccccc1=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)17-7-5-16(6-8-17)14-24-9-3-11-25(13-12-24)19(28)15-26-10-2-1-4-18(26)27/h1-2,4-8,10H,3,9,11-15H2
InChIKeyHOYQWRNDCHLKJX-UHFFFAOYSA-N
XLogP2.60
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one with MolForge

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Related Compounds

1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 86977859
1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 30954023
6-methyl-2-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridazin-3-one
CID 86885100
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
1-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethyl]pyridin-2-one
CID 8851391
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 37113340
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one (CID 78840368) is 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one is O=C(Cn1ccccc1=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one?
The InChIKey is HOYQWRNDCHLKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)17-7-5-16(6-8-17)14-24-9-3-11-25(13-12-24)19(28)15-26-10-2-1-4-18(26)27/h1-2,4-8,10H,3,9,11-15H2.
What are the key properties of 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one?
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one has a molecular weight of 393.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 78840368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).