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

C31H25F3N2O5 — CID 178064703

IUPAC2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)Nc2cccc(CNC(=O)c3cccc(-c4ccc(O)cc4)c3)c2)ccc1C(=O)OCC(F)(F)F
InChIInChI=1S/C31H25F3N2O5/c1-19-14-24(10-13-27(19)30(40)41-18-31(32,33)34)29(39)36-25-7-2-4-20(15-25)17-35-28(38)23-6-3-5-22(16-23)21-8-11-26(37)12-9-21/h2-16,37H,17-18H2,1H3,(H,35,38)(H,36,39)
InChIKeyORZNXLWQBHBXHH-UHFFFAOYSA-N
MW562.54 g/mol
LogP6.27
Rot. Bonds8

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

2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate (PubChem CID 178064703) has the molecular formula C31H25F3N2O5 and a molecular weight of 562.54 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate
PubChem CID178064703
Molecular FormulaC31H25F3N2O5
Molecular Weight562.54 g/mol
Exact Mass562.17
IUPAC Name2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)Nc2cccc(CNC(=O)c3cccc(-c4ccc(O)cc4)c3)c2)ccc1C(=O)OCC(F)(F)F
InChIInChI=1S/C31H25F3N2O5/c1-19-14-24(10-13-27(19)30(40)41-18-31(32,33)34)29(39)36-25-7-2-4-20(15-25)17-35-28(38)23-6-3-5-22(16-23)21-8-11-26(37)12-9-21/h2-16,37H,17-18H2,1H3,(H,35,38)(H,36,39)
InChIKeyORZNXLWQBHBXHH-UHFFFAOYSA-N
XLogP6.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate
CID 178064497
2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
CID 178064462
butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
CID 178064575
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)benzamide
CID 74233285
N-benzyl-3-(4-carbamoylphenyl)benzamide
CID 117092674
3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]benzamide
CID 108934541
N-[3-[[(4-acetamidobenzoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 60535740
4-N-(3-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046885
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
3-hydroxy-4-methyl-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601854

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate (CID 178064703) is 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate is Cc1cc(C(=O)Nc2cccc(CNC(=O)c3cccc(-c4ccc(O)cc4)c3)c2)ccc1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate?
The InChIKey is ORZNXLWQBHBXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O5/c1-19-14-24(10-13-27(19)30(40)41-18-31(32,33)34)29(39)36-25-7-2-4-20(15-25)17-35-28(38)23-6-3-5-22(16-23)21-8-11-26(37)12-9-21/h2-16,37H,17-18H2,1H3,(H,35,38)(H,36,39).
What are the key properties of 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate?
2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate has a molecular weight of 562.54 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate is sourced from PubChem (CID 178064703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).