1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone

C23H32F6N4O — CID 89119766

IUPAC1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone
SMILESC=C(NCC1CCN(C(=O)CNCCCN(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H32F6N4O/c1-16(18-11-19(22(24,25)26)13-20(12-18)23(27,28)29)31-14-17-5-9-33(10-6-17)21(34)15-30-7-4-8-32(2)3/h11-13,17,30-31H,1,4-10,14-15H2,2-3H3
InChIKeyJZLOHHBUBOKFED-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.06
Rot. Bonds10

About 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone

1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone (PubChem CID 89119766) has the molecular formula C23H32F6N4O and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone.

Molecular Properties

Compound Name1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone
PubChem CID89119766
Molecular FormulaC23H32F6N4O
Molecular Weight494.52 g/mol
Exact Mass494.25
IUPAC Name1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone
SMILESC=C(NCC1CCN(C(=O)CNCCCN(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H32F6N4O/c1-16(18-11-19(22(24,25)26)13-20(12-18)23(27,28)29)31-14-17-5-9-33(10-6-17)21(34)15-30-7-4-8-32(2)3/h11-13,17,30-31H,1,4-10,14-15H2,2-3H3
InChIKeyJZLOHHBUBOKFED-UHFFFAOYSA-N
XLogP4.06
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[1-[3-(1,1-difluoroethyl)-5-fluorophenyl]ethenylamino]methyl]piperidin-1-yl]-2-(3-morpholin-4-ylpropylamino)ethanone
CID 130216137
1-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 89119768
1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 89119701
2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]acetonitrile
CID 89119758
3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine
CID 89119698
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
N-cyclopentyl-N-methyl-2-[[4-[[1-[3-methyl-5-(trifluoromethyl)phenyl]ethenylamino]methyl]cyclohexyl]amino]acetamide
CID 89119183
N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide
CID 130216216
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 108922184
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60598298
N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)benzamide
CID 134423154
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone?
The IUPAC name of 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone (CID 89119766) is 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone.
What is the SMILES notation for 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone?
The canonical SMILES for 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone is C=C(NCC1CCN(C(=O)CNCCCN(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone?
The InChIKey is JZLOHHBUBOKFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6N4O/c1-16(18-11-19(22(24,25)26)13-20(12-18)23(27,28)29)31-14-17-5-9-33(10-6-17)21(34)15-30-7-4-8-32(2)3/h11-13,17,30-31H,1,4-10,14-15H2,2-3H3.
What are the key properties of 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone?
1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone has a molecular weight of 494.52 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone is sourced from PubChem (CID 89119766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).