methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate

C28H28ClF3N2O3 — CID 67538706

IUPACmethyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)C(=O)c1ccc(-c2cccc(NC(C)c3ccc(Cl)c(C)c3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H28ClF3N2O3/c1-16-13-19(10-12-25(16)29)17(2)33-22-8-6-7-20(14-22)21-9-11-23(24(15-21)28(30,31)32)26(35)34(4)18(3)27(36)37-5/h6-15,17-18,33H,1-5H3
InChIKeyAKUIZWJECITEEB-UHFFFAOYSA-N
MW532.99 g/mol
LogP7.14
Rot. Bonds7

About methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate

methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate (PubChem CID 67538706) has the molecular formula C28H28ClF3N2O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate
PubChem CID67538706
Molecular FormulaC28H28ClF3N2O3
Molecular Weight532.99 g/mol
Exact Mass532.17
IUPAC Namemethyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)C(=O)c1ccc(-c2cccc(NC(C)c3ccc(Cl)c(C)c3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H28ClF3N2O3/c1-16-13-19(10-12-25(16)29)17(2)33-22-8-6-7-20(14-22)21-9-11-23(24(15-21)28(30,31)32)26(35)34(4)18(3)27(36)37-5/h6-15,17-18,33H,1-5H3
InChIKeyAKUIZWJECITEEB-UHFFFAOYSA-N
XLogP7.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate with MolForge

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Related Compounds

2-[[2-chloro-4-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]benzoyl]-methylamino]propanoic acid
CID 67537898
2-[[4-[3-[1-(4-chlorophenyl)ethylamino]phenyl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 67538796
2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 67536834
2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538028
(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
CID 46701277
2-chloro-4-[1-(3-methoxyphenyl)ethylamino]benzamide
CID 43736525
methyl 2-[[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]methyl]azetidine-3-carboxylate
CID 141300816
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
methyl 2-amino-2-(4-chloro-3-methylphenyl)acetate
CID 130059187
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 83058691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate?
The IUPAC name of methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate (CID 67538706) is methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate?
The canonical SMILES for methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate is COC(=O)C(C)N(C)C(=O)c1ccc(-c2cccc(NC(C)c3ccc(Cl)c(C)c3)c2)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate?
The InChIKey is AKUIZWJECITEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N2O3/c1-16-13-19(10-12-25(16)29)17(2)33-22-8-6-7-20(14-22)21-9-11-23(24(15-21)28(30,31)32)26(35)34(4)18(3)27(36)37-5/h6-15,17-18,33H,1-5H3.
What are the key properties of methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate?
methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate has a molecular weight of 532.99 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-[1-(4-chloro-3-methylphenyl)ethylamino]phenyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate is sourced from PubChem (CID 67538706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).