1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride

C23H28Cl2F3N3O — CID 67378740

IUPAC1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride
SMILESCN1CCN(C(=O)CNC2CC2c2ccc(-c3ccccc3C(F)(F)F)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H26F3N3O.2ClH/c1-28-10-12-29(13-11-28)22(30)15-27-21-14-19(21)17-8-6-16(7-9-17)18-4-2-3-5-20(18)23(24,25)26;;/h2-9,19,21,27H,10-15H2,1H3;2*1H
InChIKeyIGGXUNWODKDZSY-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.44
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride

1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride (PubChem CID 67378740) has the molecular formula C23H28Cl2F3N3O and a molecular weight of 490.40 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride
PubChem CID67378740
Molecular FormulaC23H28Cl2F3N3O
Molecular Weight490.40 g/mol
Exact Mass489.16
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride
SMILESCN1CCN(C(=O)CNC2CC2c2ccc(-c3ccccc3C(F)(F)F)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H26F3N3O.2ClH/c1-28-10-12-29(13-11-28)22(30)15-27-21-14-19(21)17-8-6-16(7-9-17)18-4-2-3-5-20(18)23(24,25)26;;/h2-9,19,21,27H,10-15H2,1H3;2*1H
InChIKeyIGGXUNWODKDZSY-UHFFFAOYSA-N
XLogP4.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride (CID 67378740) is 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride is CN1CCN(C(=O)CNC2CC2c2ccc(-c3ccccc3C(F)(F)F)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride?
The InChIKey is IGGXUNWODKDZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O.2ClH/c1-28-10-12-29(13-11-28)22(30)15-27-21-14-19(21)17-8-6-16(7-9-17)18-4-2-3-5-20(18)23(24,25)26;;/h2-9,19,21,27H,10-15H2,1H3;2*1H.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride?
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride has a molecular weight of 490.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride is sourced from PubChem (CID 67378740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).