methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate

C30H23ClF4N2O3 — CID 68867819

IUPACmethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
SMILESCOC(=O)C(C)(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1N)c1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C30H23ClF4N2O3/c1-29(28(39)40-2,21-9-3-18(4-10-21)20-7-13-25(32)24(31)16-20)37-27(38)23-15-19(8-14-26(23)36)17-5-11-22(12-6-17)30(33,34)35/h3-16H,36H2,1-2H3,(H,37,38)
InChIKeyWOGDSZIFSNBCQU-UHFFFAOYSA-N
MW570.97 g/mol
LogP7.23
Rot. Bonds6

About methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate

methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate (PubChem CID 68867819) has the molecular formula C30H23ClF4N2O3 and a molecular weight of 570.97 g/mol. Its IUPAC name is methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
PubChem CID68867819
Molecular FormulaC30H23ClF4N2O3
Molecular Weight570.97 g/mol
Exact Mass570.13
IUPAC Namemethyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
SMILESCOC(=O)C(C)(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1N)c1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C30H23ClF4N2O3/c1-29(28(39)40-2,21-9-3-18(4-10-21)20-7-13-25(32)24(31)16-20)37-27(38)23-15-19(8-14-26(23)36)17-5-11-22(12-6-17)30(33,34)35/h3-16H,36H2,1-2H3,(H,37,38)
InChIKeyWOGDSZIFSNBCQU-UHFFFAOYSA-N
XLogP7.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.97
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The IUPAC name of methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate (CID 68867819) is methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate is COC(=O)C(C)(NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1N)c1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The InChIKey is WOGDSZIFSNBCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF4N2O3/c1-29(28(39)40-2,21-9-3-18(4-10-21)20-7-13-25(32)24(31)16-20)37-27(38)23-15-19(8-14-26(23)36)17-5-11-22(12-6-17)30(33,34)35/h3-16H,36H2,1-2H3,(H,37,38).
What are the key properties of methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate has a molecular weight of 570.97 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-amino-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate is sourced from PubChem (CID 68867819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).