2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

C12H13F3N4O2 — CID 79875826

IUPAC2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C(F)(F)F)nc1N1CCCNC(=O)C1
InChIInChI=1S/C12H13F3N4O2/c13-12(14,15)8-3-2-7(10(16)21)11(18-8)19-5-1-4-17-9(20)6-19/h2-3H,1,4-6H2,(H2,16,21)(H,17,20)
InChIKeyAIVDOBMBSKRHLN-UHFFFAOYSA-N
MW302.26 g/mol
LogP0.53
Rot. Bonds2

About 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 79875826) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID79875826
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESNC(=O)c1ccc(C(F)(F)F)nc1N1CCCNC(=O)C1
InChIInChI=1S/C12H13F3N4O2/c13-12(14,15)8-3-2-7(10(16)21)11(18-8)19-5-1-4-17-9(20)6-19/h2-3H,1,4-6H2,(H2,16,21)(H,17,20)
InChIKeyAIVDOBMBSKRHLN-UHFFFAOYSA-N
XLogP0.53
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 79875826) is 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is NC(=O)c1ccc(C(F)(F)F)nc1N1CCCNC(=O)C1.
What is the InChIKey of 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is AIVDOBMBSKRHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c13-12(14,15)8-3-2-7(10(16)21)11(18-8)19-5-1-4-17-9(20)6-19/h2-3H,1,4-6H2,(H2,16,21)(H,17,20).
What are the key properties of 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 302.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 79875826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).