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

C17H22F4N2O — CID 97097300

IUPAC1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
SMILESCC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1cc(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/t12-,16-/m0/s1
InChIKeyRHYKOAFQTFDUDX-LRDDRELGSA-N
MW346.37 g/mol
LogP3.58
Rot. Bonds4

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

1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 97097300) has the molecular formula C17H22F4N2O and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
PubChem CID97097300
Molecular FormulaC17H22F4N2O
Molecular Weight346.37 g/mol
Exact Mass346.17
IUPAC Name1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
SMILESCC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1cc(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/t12-,16-/m0/s1
InChIKeyRHYKOAFQTFDUDX-LRDDRELGSA-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

Analyze 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
CID 71927424
1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927533
1-[(3R,4S)-4-[(5-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093478
cyclopropyl-[(3R,4R)-3-ethyl-4-[(2-fluorophenyl)methylamino]piperidin-1-yl]methanone
CID 97097565
1-[(3R,4R)-3-ethyl-4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethanone
CID 96996485
1-[(3S,4S)-4-[(5-chlorofuran-2-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
CID 97097440
4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 97097305
1-[(3R,4S)-4-[(5-bromothiophen-2-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
CID 97097451
1-[(3R,4S)-3-ethyl-4-[(5-methylfuran-2-yl)methylamino]piperidin-1-yl]ethanone
CID 97097423
1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093534
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone (CID 97097300) is 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone is CC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is RHYKOAFQTFDUDX-LRDDRELGSA-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/t12-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone?
1-[(3S,4S)-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-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 97097300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).