[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride

C21H24ClF3N2O2 — CID 119593899

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-14(25)16-6-4-10-26(13-16)20(27)15-5-2-8-18(11-15)28-19-9-3-7-17(12-19)21(22,23)24;/h2-3,5,7-9,11-12,14,16H,4,6,10,13,25H2,1H3;1H
InChIKeyLDPSJSWTMFAMEY-UHFFFAOYSA-N
MW428.88 g/mol
LogP5.12
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride (PubChem CID 119593899) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
PubChem CID119593899
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1.Cl
InChIInChI=1S/C21H23F3N2O2.ClH/c1-14(25)16-6-4-10-26(13-16)20(27)15-5-2-8-18(11-15)28-19-9-3-7-17(12-19)21(22,23)24;/h2-3,5,7-9,11-12,14,16H,4,6,10,13,25H2,1H3;1H
InChIKeyLDPSJSWTMFAMEY-UHFFFAOYSA-N
XLogP5.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(3-fluorophenoxy)phenyl]methanone
CID 125147181
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119560950
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
[4-(methylamino)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 119560951
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 124611387
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 120814399
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride (CID 119593899) is [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
The InChIKey is LDPSJSWTMFAMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2.ClH/c1-14(25)16-6-4-10-26(13-16)20(27)15-5-2-8-18(11-15)28-19-9-3-7-17(12-19)21(22,23)24;/h2-3,5,7-9,11-12,14,16H,4,6,10,13,25H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride has a molecular weight of 428.88 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119593899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).