N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide

C30H22F6N2O4 — CID 18739358

IUPACN-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1ccc(-c2ccc(NC(=O)c3ccc(-c4ccc(C)cc4C(F)(F)F)c(C(F)(F)F)c3)c(O)c2)cc1O
InChIInChI=1S/C30H22F6N2O4/c1-15-3-7-20(22(11-15)29(31,32)33)21-8-4-19(12-23(21)30(34,35)36)28(42)38-25-10-6-18(14-27(25)41)17-5-9-24(26(40)13-17)37-16(2)39/h3-14,40-41H,1-2H3,(H,37,39)(H,38,42)
InChIKeyIAZGTGOBSVHHSF-UHFFFAOYSA-N
MW588.50 g/mol
LogP7.99
Rot. Bonds5

About N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 18739358) has the molecular formula C30H22F6N2O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID18739358
Molecular FormulaC30H22F6N2O4
Molecular Weight588.50 g/mol
Exact Mass588.15
IUPAC NameN-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1ccc(-c2ccc(NC(=O)c3ccc(-c4ccc(C)cc4C(F)(F)F)c(C(F)(F)F)c3)c(O)c2)cc1O
InChIInChI=1S/C30H22F6N2O4/c1-15-3-7-20(22(11-15)29(31,32)33)21-8-4-19(12-23(21)30(34,35)36)28(42)38-25-10-6-18(14-27(25)41)17-5-9-24(26(40)13-17)37-16(2)39/h3-14,40-41H,1-2H3,(H,37,39)(H,38,42)
InChIKeyIAZGTGOBSVHHSF-UHFFFAOYSA-N
XLogP7.99
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide (CID 18739358) is N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide is CC(=O)Nc1ccc(-c2ccc(NC(=O)c3ccc(-c4ccc(C)cc4C(F)(F)F)c(C(F)(F)F)c3)c(O)c2)cc1O.
What is the InChIKey of N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IAZGTGOBSVHHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N2O4/c1-15-3-7-20(22(11-15)29(31,32)33)21-8-4-19(12-23(21)30(34,35)36)28(42)38-25-10-6-18(14-27(25)41)17-5-9-24(26(40)13-17)37-16(2)39/h3-14,40-41H,1-2H3,(H,37,39)(H,38,42).
What are the key properties of N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 588.50 g/mol, XLogP of 7.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18739358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).