ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate

C35H31Cl2F3N2O4 — CID 158499485

IUPACethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H31Cl2F3N2O4/c1-2-46-33(44)5-3-4-32(43)24-10-15-27(16-11-24)41-31(34(45)42-28-17-12-25(13-18-28)35(38,39)40)20-22-6-8-23(9-7-22)29-19-14-26(36)21-30(29)37/h6-19,21,31,41H,2-5,20H2,1H3,(H,42,45)/t31-/m1/s1
InChIKeyHJSDTGQEOLKCFA-WJOKGBTCSA-N
MW671.54 g/mol
LogP9.26
Rot. Bonds13

About ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate

ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate (PubChem CID 158499485) has the molecular formula C35H31Cl2F3N2O4 and a molecular weight of 671.54 g/mol. Its IUPAC name is ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate
PubChem CID158499485
Molecular FormulaC35H31Cl2F3N2O4
Molecular Weight671.54 g/mol
Exact Mass670.16
IUPAC Nameethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H31Cl2F3N2O4/c1-2-46-33(44)5-3-4-32(43)24-10-15-27(16-11-24)41-31(34(45)42-28-17-12-25(13-18-28)35(38,39)40)20-22-6-8-23(9-7-22)29-19-14-26(36)21-30(29)37/h6-19,21,31,41H,2-5,20H2,1H3,(H,42,45)/t31-/m1/s1
InChIKeyHJSDTGQEOLKCFA-WJOKGBTCSA-N
XLogP9.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.54
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate?
The IUPAC name of ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate (CID 158499485) is ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate.
What is the SMILES notation for ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate?
The canonical SMILES for ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate?
The InChIKey is HJSDTGQEOLKCFA-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H31Cl2F3N2O4/c1-2-46-33(44)5-3-4-32(43)24-10-15-27(16-11-24)41-31(34(45)42-28-17-12-25(13-18-28)35(38,39)40)20-22-6-8-23(9-7-22)29-19-14-26(36)21-30(29)37/h6-19,21,31,41H,2-5,20H2,1H3,(H,42,45)/t31-/m1/s1.
What are the key properties of ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate?
ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate has a molecular weight of 671.54 g/mol, XLogP of 9.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate is sourced from PubChem (CID 158499485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).