3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride

C12H19ClF3N3O2 — CID 119417957

IUPAC3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride
SMILESCl.O=C1NC(C(F)(F)F)CCC1C(=O)N1CCCNCC1
InChIInChI=1S/C12H18F3N3O2.ClH/c13-12(14,15)9-3-2-8(10(19)17-9)11(20)18-6-1-4-16-5-7-18;/h8-9,16H,1-7H2,(H,17,19);1H
InChIKeyIZPWQOHDYIUFAC-UHFFFAOYSA-N
MW329.75 g/mol
LogP0.69
Rot. Bonds1

About 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride

3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride (PubChem CID 119417957) has the molecular formula C12H19ClF3N3O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride
PubChem CID119417957
Molecular FormulaC12H19ClF3N3O2
Molecular Weight329.75 g/mol
Exact Mass329.11
IUPAC Name3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride
SMILESCl.O=C1NC(C(F)(F)F)CCC1C(=O)N1CCCNCC1
InChIInChI=1S/C12H18F3N3O2.ClH/c13-12(14,15)9-3-2-8(10(19)17-9)11(20)18-6-1-4-16-5-7-18;/h8-9,16H,1-7H2,(H,17,19);1H
InChIKeyIZPWQOHDYIUFAC-UHFFFAOYSA-N
XLogP0.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride?
The IUPAC name of 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride (CID 119417957) is 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride.
What is the SMILES notation for 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride?
The canonical SMILES for 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride is Cl.O=C1NC(C(F)(F)F)CCC1C(=O)N1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride?
The InChIKey is IZPWQOHDYIUFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2.ClH/c13-12(14,15)9-3-2-8(10(19)17-9)11(20)18-6-1-4-16-5-7-18;/h8-9,16H,1-7H2,(H,17,19);1H.
What are the key properties of 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride?
3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride has a molecular weight of 329.75 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepane-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one;hydrochloride is sourced from PubChem (CID 119417957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).