2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C22H26F3N3O — CID 160715227

IUPAC2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1N
InChIInChI=1S/C22H26F3N3O/c1-15-3-4-16(11-20(15)26)12-21(29)17-5-6-18(19(13-17)22(23,24)25)14-28-9-7-27(2)8-10-28/h3-6,11,13H,7-10,12,14,26H2,1-2H3
InChIKeyRSJMMWFWIISABB-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.77
Rot. Bonds5

About 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 160715227) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID160715227
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1N
InChIInChI=1S/C22H26F3N3O/c1-15-3-4-16(11-20(15)26)12-21(29)17-5-6-18(19(13-17)22(23,24)25)14-28-9-7-27(2)8-10-28/h3-6,11,13H,7-10,12,14,26H2,1-2H3
InChIKeyRSJMMWFWIISABB-UHFFFAOYSA-N
XLogP3.77
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-Dimethylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1012371
8-amino-2-[2-(dimethylamino)ethyl]-1H-dibenzo[de,h]isoquinoline-1,3(2H)-dione
CID 10065414
N-(3-{1-[4-(3,4-dimethylphenyl)-4-oxobutyl]-4-piperidinyl}phenyl)-acetamide
CID 16756405
3-iodo-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 46838910
3-ethynyl-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 57737398
4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 71137260
2-Methyl-3-{[methylbenzylamino]methyl}-7-(trifluoromethyl)quinolin-4-ol
CID 1178663
6-Amino-11-[2-(dimethylamino)ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 10520633
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenyl-1H-inden-1-one
CID 15990200
N-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]butyl]-2,5-dimethylbenzamide
CID 49783042
4-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)-butan-1-one
CID 52945819
4-fluoro-N-[2-methyl-3-(1-methylpiperidine-4-carbonyl)phenyl]benzamide
CID 122190355

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 160715227) is 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1N.
What is the InChIKey of 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RSJMMWFWIISABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-15-3-4-16(11-20(15)26)12-21(29)17-5-6-18(19(13-17)22(23,24)25)14-28-9-7-27(2)8-10-28/h3-6,11,13H,7-10,12,14,26H2,1-2H3.
What are the key properties of 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 405.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160715227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).