1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone

C17H22F4N2O — CID 71927424

IUPAC1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
SMILESCCC1CN(C(C)=O)CCC1NCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C17H22F4N2O/c1-3-12-10-23(11(2)24)7-6-16(12)22-9-13-8-14(17(19,20)21)4-5-15(13)18/h4-5,8,12,16,22H,3,6-7,9-10H2,1-2H3
InChIKeyRHYKOAFQTFDUDX-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.58
Rot. Bonds4

About 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone

1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 71927424) has the molecular formula C17H22F4N2O and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
PubChem CID71927424
Molecular FormulaC17H22F4N2O
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC Name1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
SMILESCCC1CN(C(C)=O)CCC1NCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C17H22F4N2O/c1-3-12-10-23(11(2)24)7-6-16(12)22-9-13-8-14(17(19,20)21)4-5-15(13)18/h4-5,8,12,16,22H,3,6-7,9-10H2,1-2H3
InChIKeyRHYKOAFQTFDUDX-UHFFFAOYSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone (CID 71927424) is 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone is CCC1CN(C(C)=O)CCC1NCc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is RHYKOAFQTFDUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O/c1-3-12-10-23(11(2)24)7-6-16(12)22-9-13-8-14(17(19,20)21)4-5-15(13)18/h4-5,8,12,16,22H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone?
1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 346.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 71927424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).