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

C30H23F3N2O5 — CID 178064497

IUPAC2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate
SMILESO=C(NCc1cccc(NC(=O)c2cccc(C(=O)OCC(F)(F)F)c2)c1)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C30H23F3N2O5/c31-30(32,33)18-40-29(39)24-5-2-4-23(16-24)28(38)35-25-6-1-3-19(15-25)17-34-27(37)22-9-7-20(8-10-22)21-11-13-26(36)14-12-21/h1-16,36H,17-18H2,(H,34,37)(H,35,38)
InChIKeyNGCZXNAPDABZEV-UHFFFAOYSA-N
MW548.52 g/mol
LogP5.96
Rot. Bonds8

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

2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate (PubChem CID 178064497) has the molecular formula C30H23F3N2O5 and a molecular weight of 548.52 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate
PubChem CID178064497
Molecular FormulaC30H23F3N2O5
Molecular Weight548.52 g/mol
Exact Mass548.16
IUPAC Name2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate
SMILESO=C(NCc1cccc(NC(=O)c2cccc(C(=O)OCC(F)(F)F)c2)c1)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C30H23F3N2O5/c31-30(32,33)18-40-29(39)24-5-2-4-23(16-24)28(38)35-25-6-1-3-19(15-25)17-34-27(37)22-9-7-20(8-10-22)21-11-13-26(36)14-12-21/h1-16,36H,17-18H2,(H,34,37)(H,35,38)
InChIKeyNGCZXNAPDABZEV-UHFFFAOYSA-N
XLogP5.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate
CID 178064703
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109046746
2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
CID 178064462
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
methyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28640040
3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]benzamide
CID 46699470
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
ethyl 3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzoate;methanol
CID 142337828

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate (CID 178064497) is 2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate is O=C(NCc1cccc(NC(=O)c2cccc(C(=O)OCC(F)(F)F)c2)c1)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate?
The InChIKey is NGCZXNAPDABZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O5/c31-30(32,33)18-40-29(39)24-5-2-4-23(16-24)28(38)35-25-6-1-3-19(15-25)17-34-27(37)22-9-7-20(8-10-22)21-11-13-26(36)14-12-21/h1-16,36H,17-18H2,(H,34,37)(H,35,38).
What are the key properties of 2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate?
2,2,2-trifluoroethyl 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate has a molecular weight of 548.52 g/mol, XLogP of 5.96, 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 3-[[3-[[[4-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 178064497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).