[3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate

C24H11F12NO4 — CID 11192744

IUPAC[3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate
SMILESO=C(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H11F12NO4/c25-21(26,27)11-4-12(22(28,29)30)7-15(6-11)37-19(39)17-3-10(1-2-18(17)38)20(40)41-16-8-13(23(31,32)33)5-14(9-16)24(34,35)36/h1-9,38H,(H,37,39)
InChIKeyIAVJKJLTUAHCER-UHFFFAOYSA-N
MW605.33 g/mol
LogP7.94
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate

[3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate (PubChem CID 11192744) has the molecular formula C24H11F12NO4 and a molecular weight of 605.33 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate
PubChem CID11192744
Molecular FormulaC24H11F12NO4
Molecular Weight605.33 g/mol
Exact Mass605.05
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate
SMILESO=C(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H11F12NO4/c25-21(26,27)11-4-12(22(28,29)30)7-15(6-11)37-19(39)17-3-10(1-2-18(17)38)20(40)41-16-8-13(23(31,32)33)5-14(9-16)24(34,35)36/h1-9,38H,(H,37,39)
InChIKeyIAVJKJLTUAHCER-UHFFFAOYSA-N
XLogP7.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.33
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxybenzamide
CID 71554885
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-pyrrol-1-ylsulfonylbenzamide
CID 10050743
N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,3-dimethylbutyl)-2-hydroxybenzamide
CID 87679807
N-[3-bromo-5-(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 71381238
5-chloro-2-hydroxy-N-[3-naphthalen-2-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 69017984
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 53356057
2-hydroxy-5-(4-phenylbenzoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22081571
N-[3,5-bis(trifluoromethyl)phenyl]-4-iodobenzamide
CID 94844570
5-chloro-2-hydroxy-N-[3-phenyl-5-(trifluoromethyl)phenyl]benzamide
CID 166523034
[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] bis(2-trimethylsilylethyl) phosphate;N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 159931840
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 10095074

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate (CID 11192744) is [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate is O=C(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate?
The InChIKey is IAVJKJLTUAHCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11F12NO4/c25-21(26,27)11-4-12(22(28,29)30)7-15(6-11)37-19(39)17-3-10(1-2-18(17)38)20(40)41-16-8-13(23(31,32)33)5-14(9-16)24(34,35)36/h1-9,38H,(H,37,39).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate?
[3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate has a molecular weight of 605.33 g/mol, XLogP of 7.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-hydroxybenzoate is sourced from PubChem (CID 11192744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).