[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride

C21H24ClF3N2O — CID 119594333

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C21H23F3N2O.ClH/c1-14(25)16-5-4-12-26(13-16)20(27)19-7-3-2-6-18(19)15-8-10-17(11-9-15)21(22,23)24;/h2-3,6-11,14,16H,4-5,12-13,25H2,1H3;1H
InChIKeyWCSWJBCJYYABOP-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.99
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride (PubChem CID 119594333) has the molecular formula C21H24ClF3N2O and a molecular weight of 412.88 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
PubChem CID119594333
Molecular FormulaC21H24ClF3N2O
Molecular Weight412.88 g/mol
Exact Mass412.15
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C21H23F3N2O.ClH/c1-14(25)16-5-4-12-26(13-16)20(27)19-7-3-2-6-18(19)15-8-10-17(11-9-15)21(22,23)24;/h2-3,6-11,14,16H,4-5,12-13,25H2,1H3;1H
InChIKeyWCSWJBCJYYABOP-UHFFFAOYSA-N
XLogP4.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 111560971
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119636698
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 124612845
[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 39998594
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 119594480
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride (CID 119594333) is [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The InChIKey is WCSWJBCJYYABOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O.ClH/c1-14(25)16-5-4-12-26(13-16)20(27)19-7-3-2-6-18(19)15-8-10-17(11-9-15)21(22,23)24;/h2-3,6-11,14,16H,4-5,12-13,25H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride has a molecular weight of 412.88 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119594333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).