2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate

C31H25F3N2O6 — CID 178064462

IUPAC2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
SMILESCOc1ccc(NC(=O)c2ccc(C(=O)OCC(F)(F)F)c(C)c2)cc1NC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C31H25F3N2O6/c1-18-15-22(9-13-25(18)30(40)42-17-31(32,33)34)29(39)35-23-10-14-27(41-2)26(16-23)36-28(38)21-5-3-19(4-6-21)20-7-11-24(37)12-8-20/h3-16,37H,17H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyPXXPPTGUSUFILP-UHFFFAOYSA-N
MW578.54 g/mol
LogP6.60
Rot. Bonds8

About 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate

2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate (PubChem CID 178064462) has the molecular formula C31H25F3N2O6 and a molecular weight of 578.54 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
PubChem CID178064462
Molecular FormulaC31H25F3N2O6
Molecular Weight578.54 g/mol
Exact Mass578.17
IUPAC Name2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
SMILESCOc1ccc(NC(=O)c2ccc(C(=O)OCC(F)(F)F)c(C)c2)cc1NC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C31H25F3N2O6/c1-18-15-22(9-13-25(18)30(40)42-17-31(32,33)34)29(39)35-23-10-14-27(41-2)26(16-23)36-28(38)21-5-3-19(4-6-21)20-7-11-24(37)12-8-20/h3-16,37H,17H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyPXXPPTGUSUFILP-UHFFFAOYSA-N
XLogP6.60
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate (CID 178064462) is 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate is COc1ccc(NC(=O)c2ccc(C(=O)OCC(F)(F)F)c(C)c2)cc1NC(=O)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate?
The InChIKey is PXXPPTGUSUFILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O6/c1-18-15-22(9-13-25(18)30(40)42-17-31(32,33)34)29(39)35-23-10-14-27(41-2)26(16-23)36-28(38)21-5-3-19(4-6-21)20-7-11-24(37)12-8-20/h3-16,37H,17H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate?
2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate has a molecular weight of 578.54 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate is sourced from PubChem (CID 178064462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).