2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride

C13H23ClF3N3O — CID 119907045

IUPAC2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CN1CCCNCC1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O.ClH/c14-13(15,16)11-3-1-7-19(9-11)12(20)10-18-6-2-4-17-5-8-18;/h11,17H,1-10H2;1H
InChIKeyVFPHXMHAKGAXJL-UHFFFAOYSA-N
MW329.79 g/mol
LogP1.50
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride

2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119907045) has the molecular formula C13H23ClF3N3O and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119907045
Molecular FormulaC13H23ClF3N3O
Molecular Weight329.79 g/mol
Exact Mass329.15
IUPAC Name2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CN1CCCNCC1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O.ClH/c14-13(15,16)11-3-1-7-19(9-11)12(20)10-18-6-2-4-17-5-8-18;/h11,17H,1-10H2;1H
InChIKeyVFPHXMHAKGAXJL-UHFFFAOYSA-N
XLogP1.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride (CID 119907045) is 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride is Cl.O=C(CN1CCCNCC1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is VFPHXMHAKGAXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O.ClH/c14-13(15,16)11-3-1-7-19(9-11)12(20)10-18-6-2-4-17-5-8-18;/h11,17H,1-10H2;1H.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride?
2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119907045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).