methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate

C31H23F6NO3 — CID 58897953

IUPACmethyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H23F6NO3/c1-41-28(40)22-15-13-21(14-16-22)27(39)38-29(19-20-7-3-2-4-8-20,23-9-5-11-25(17-23)30(32,33)34)24-10-6-12-26(18-24)31(35,36)37/h2-18H,19H2,1H3,(H,38,39)
InChIKeyIKSYFBKGFHRKAN-UHFFFAOYSA-N
MW571.52 g/mol
LogP7.43
Rot. Bonds7

About methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate

methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate (PubChem CID 58897953) has the molecular formula C31H23F6NO3 and a molecular weight of 571.52 g/mol. Its IUPAC name is methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate
PubChem CID58897953
Molecular FormulaC31H23F6NO3
Molecular Weight571.52 g/mol
Exact Mass571.16
IUPAC Namemethyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H23F6NO3/c1-41-28(40)22-15-13-21(14-16-22)27(39)38-29(19-20-7-3-2-4-8-20,23-9-5-11-25(17-23)30(32,33)34)24-10-6-12-26(18-24)31(35,36)37/h2-18H,19H2,1H3,(H,38,39)
InChIKeyIKSYFBKGFHRKAN-UHFFFAOYSA-N
XLogP7.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate (CID 58897953) is methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate?
The InChIKey is IKSYFBKGFHRKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F6NO3/c1-41-28(40)22-15-13-21(14-16-22)27(39)38-29(19-20-7-3-2-4-8-20,23-9-5-11-25(17-23)30(32,33)34)24-10-6-12-26(18-24)31(35,36)37/h2-18H,19H2,1H3,(H,38,39).
What are the key properties of methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate?
methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate has a molecular weight of 571.52 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]benzoate is sourced from PubChem (CID 58897953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).