1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone

C23H26F3N3O — CID 90654159

IUPAC1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C23H26F3N3O/c1-28-9-11-29(12-10-28)22(30)15-27-21-14-20(21)17-7-5-16(6-8-17)18-3-2-4-19(13-18)23(24,25)26/h2-8,13,20-21,27H,9-12,14-15H2,1H3/t20-,21+/m1/s1
InChIKeySLCOARRYANGTBO-RTWAWAEBSA-N
MW417.48 g/mol
LogP3.59
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone

1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone (PubChem CID 90654159) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
PubChem CID90654159
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C23H26F3N3O/c1-28-9-11-29(12-10-28)22(30)15-27-21-14-20(21)17-7-5-16(6-8-17)18-3-2-4-19(13-18)23(24,25)26/h2-8,13,20-21,27H,9-12,14-15H2,1H3/t20-,21+/m1/s1
InChIKeySLCOARRYANGTBO-RTWAWAEBSA-N
XLogP3.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone with MolForge

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[[2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370210
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370211
3-[4-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 67370206
2-[[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67370694
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 67378740
1-(4-methylpiperazin-1-yl)-2-[[2-(4-pyridin-3-ylphenyl)cyclopropyl]amino]ethanone
CID 67368844
4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 90654157
2-[[2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56960901
2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 58486500
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenoxyphenyl)cyclopropyl]amino]ethanone
CID 154002845
1-(4-methylpiperazin-1-yl)-2-[[(1S)-2-[4-(2-phenylethyl)phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 71811172
2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 90654168

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone (CID 90654159) is 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone is CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone?
The InChIKey is SLCOARRYANGTBO-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-28-9-11-29(12-10-28)22(30)15-27-21-14-20(21)17-7-5-16(6-8-17)18-3-2-4-19(13-18)23(24,25)26/h2-8,13,20-21,27H,9-12,14-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone?
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone has a molecular weight of 417.48 g/mol, XLogP of 3.59, 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-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone is sourced from PubChem (CID 90654159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).