3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C30H32Cl2F3N3O2 — CID 91412406

IUPAC3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCOC(CNCc1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C30H32Cl2F3N3O2/c1-40-28(22-5-3-2-4-6-22)20-36-19-23-17-24(30(33,34)35)9-11-27(23)37-13-15-38(16-14-37)29(39)12-8-21-7-10-25(31)18-26(21)32/h2-7,9-11,17-18,28,36H,8,12-16,19-20H2,1H3
InChIKeyLCHSWCLUIQVFRS-UHFFFAOYSA-N
MW594.51 g/mol
LogP6.77
Rot. Bonds10

About 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 91412406) has the molecular formula C30H32Cl2F3N3O2 and a molecular weight of 594.51 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID91412406
Molecular FormulaC30H32Cl2F3N3O2
Molecular Weight594.51 g/mol
Exact Mass593.18
IUPAC Name3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCOC(CNCc1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C30H32Cl2F3N3O2/c1-40-28(22-5-3-2-4-6-22)20-36-19-23-17-24(30(33,34)35)9-11-27(23)37-13-15-38(16-14-37)29(39)12-8-21-7-10-25(31)18-26(21)32/h2-7,9-11,17-18,28,36H,8,12-16,19-20H2,1H3
InChIKeyLCHSWCLUIQVFRS-UHFFFAOYSA-N
XLogP6.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.51
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
3-(2,4-dichlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647602
3-[(2,4-dichlorophenyl)methylamino]-1-morpholin-4-yl-2-phenylpropan-1-one
CID 86893298
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 113078668
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46485063
(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950483
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 2437970
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane
CID 91521893

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 91412406) is 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is COC(CNCc1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1)c1ccccc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is LCHSWCLUIQVFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F3N3O2/c1-40-28(22-5-3-2-4-6-22)20-36-19-23-17-24(30(33,34)35)9-11-27(23)37-13-15-38(16-14-37)29(39)12-8-21-7-10-25(31)18-26(21)32/h2-7,9-11,17-18,28,36H,8,12-16,19-20H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 594.51 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[4-[2-[[(2-methoxy-2-phenylethyl)amino]methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91412406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).