1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C14H18F3N3O2 — CID 39958651

IUPAC1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCN1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C14H18F3N3O2/c1-18-5-2-6-19(8-7-18)13(22)10-20-9-11(14(15,16)17)3-4-12(20)21/h3-4,9H,2,5-8,10H2,1H3
InChIKeyNOTMHDYVPVBIPA-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.03
Rot. Bonds2

About 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 39958651) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID39958651
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCN1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C14H18F3N3O2/c1-18-5-2-6-19(8-7-18)13(22)10-20-9-11(14(15,16)17)3-4-12(20)21/h3-4,9H,2,5-8,10H2,1H3
InChIKeyNOTMHDYVPVBIPA-UHFFFAOYSA-N
XLogP1.03
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 30954023
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 2105680
1-[2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 133115802
1-[2-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 86892316
N-(4-fluorophenyl)-2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]acetamide
CID 27850319
1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 91797989
1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 86915465
2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547623
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetic acid
CID 702585
1-[2-[(3R,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 97096943
1-[2-[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 97096945
1-[2-[2-[(1R)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 99973676

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 39958651) is 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is CN1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1.
What is the InChIKey of 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is NOTMHDYVPVBIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-18-5-2-6-19(8-7-18)13(22)10-20-9-11(14(15,16)17)3-4-12(20)21/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 317.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 39958651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).