3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one

C13H22F3N3O — CID 64852576

IUPAC3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one
SMILESO=C1NCCCCC1N(CC(F)(F)F)C1CCNCC1
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)9-19(10-4-7-17-8-5-10)11-3-1-2-6-18-12(11)20/h10-11,17H,1-9H2,(H,18,20)
InChIKeyBDLMJUACNVAPIB-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.27
Rot. Bonds3

About 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one

3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one (PubChem CID 64852576) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one
PubChem CID64852576
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one
SMILESO=C1NCCCCC1N(CC(F)(F)F)C1CCNCC1
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)9-19(10-4-7-17-8-5-10)11-3-1-2-6-18-12(11)20/h10-11,17H,1-9H2,(H,18,20)
InChIKeyBDLMJUACNVAPIB-UHFFFAOYSA-N
XLogP1.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one?
The IUPAC name of 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one (CID 64852576) is 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one.
What is the SMILES notation for 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one?
The canonical SMILES for 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one is O=C1NCCCCC1N(CC(F)(F)F)C1CCNCC1.
What is the InChIKey of 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one?
The InChIKey is BDLMJUACNVAPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c14-13(15,16)9-19(10-4-7-17-8-5-10)11-3-1-2-6-18-12(11)20/h10-11,17H,1-9H2,(H,18,20).
What are the key properties of 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one?
3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one has a molecular weight of 293.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one is sourced from PubChem (CID 64852576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).