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

C15H18F3N3O3 — CID 51075308

IUPAC1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(=O)N1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C15H18F3N3O3/c1-11(22)19-5-2-6-20(8-7-19)14(24)10-21-9-12(15(16,17)18)3-4-13(21)23/h3-4,9H,2,5-8,10H2,1H3
InChIKeyCXAXCYWJVINPPF-UHFFFAOYSA-N
MW345.32 g/mol
LogP0.95
Rot. Bonds2

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

1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 51075308) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID51075308
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(=O)N1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C15H18F3N3O3/c1-11(22)19-5-2-6-20(8-7-19)14(24)10-21-9-12(15(16,17)18)3-4-13(21)23/h3-4,9H,2,5-8,10H2,1H3
InChIKeyCXAXCYWJVINPPF-UHFFFAOYSA-N
XLogP0.95
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 51075308) is 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is CC(=O)N1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1.
What is the InChIKey of 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is CXAXCYWJVINPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-11(22)19-5-2-6-20(8-7-19)14(24)10-21-9-12(15(16,17)18)3-4-13(21)23/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 345.32 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 51075308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).