1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C16H21F3N2O — CID 124690087

IUPAC1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H21F3N2O/c1-11(20)13-5-3-7-21(10-13)15(22)9-12-4-2-6-14(8-12)16(17,18)19/h2,4,6,8,11,13H,3,5,7,9-10,20H2,1H3/t11-,13-/m0/s1
InChIKeyGHUKTESDDHIIAO-AAEUAGOBSA-N
MW314.35 g/mol
LogP2.83
Rot. Bonds3

About 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 124690087) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID124690087
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H21F3N2O/c1-11(20)13-5-3-7-21(10-13)15(22)9-12-4-2-6-14(8-12)16(17,18)19/h2,4,6,8,11,13H,3,5,7,9-10,20H2,1H3/t11-,13-/m0/s1
InChIKeyGHUKTESDDHIIAO-AAEUAGOBSA-N
XLogP2.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 91645395
1-(3-aminopyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119482994
[3-(1-aminoethyl)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone;hydrochloride
CID 119596794
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 119594480
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 119594342
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 124690087) is 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is C[C@H](N)[C@H]1CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GHUKTESDDHIIAO-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-11(20)13-5-3-7-21(10-13)15(22)9-12-4-2-6-14(8-12)16(17,18)19/h2,4,6,8,11,13H,3,5,7,9-10,20H2,1H3/t11-,13-/m0/s1.
What are the key properties of 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 314.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 124690087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).