1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

C20H28F3N3O2 — CID 55956227

IUPAC1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C20H28F3N3O2/c21-20(22,23)17-8-4-10-26(19(17)28)15-18(27)25-11-5-9-24(12-13-25)14-16-6-2-1-3-7-16/h4,8,10,16H,1-3,5-7,9,11-15H2
InChIKeyXOFWLQJLTPJNSI-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.98
Rot. Bonds4

About 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one

1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 55956227) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID55956227
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C20H28F3N3O2/c21-20(22,23)17-8-4-10-26(19(17)28)15-18(27)25-11-5-9-24(12-13-25)14-16-6-2-1-3-7-16/h4,8,10,16H,1-3,5-7,9,11-15H2
InChIKeyXOFWLQJLTPJNSI-UHFFFAOYSA-N
XLogP2.98
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 111561298
(3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrolidine-3-carboxylic acid
CID 124700161
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 32694378
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
tert-butyl 3-[[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]piperidine-1-carboxylate
CID 86877406
1-[2-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 97096954
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
1-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one
CID 56812241
3-bromo-1-(2-oxo-2-piperidin-1-ylethyl)pyridin-2-one
CID 114760810
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 97284050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one (CID 55956227) is 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is XOFWLQJLTPJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c21-20(22,23)17-8-4-10-26(19(17)28)15-18(27)25-11-5-9-24(12-13-25)14-16-6-2-1-3-7-16/h4,8,10,16H,1-3,5-7,9,11-15H2.
What are the key properties of 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 399.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 55956227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).