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

C13H22F3N3O — CID 62837409

IUPAC2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCNCC1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O/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
InChIKeyKHNWHDAOGQRFFJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.08
Rot. Bonds2

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

2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 62837409) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID62837409
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCCNCC1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3N3O/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
InChIKeyKHNWHDAOGQRFFJ-UHFFFAOYSA-N
XLogP1.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.08
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?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 62837409) is 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is 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?
The InChIKey is KHNWHDAOGQRFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/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.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 293.33 g/mol, XLogP of 1.08, 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 is sourced from PubChem (CID 62837409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).