N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide

C33H22F12N2O4 — CID 18739359

IUPACN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(-c4ccc(C)cc4C(F)(F)F)c(C(F)(F)F)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C33H22F12N2O4/c1-15-3-7-20(22(11-15)30(34,35)36)21-8-4-17(12-23(21)31(37,38)39)28(51)47-25-14-19(6-10-27(25)50)29(32(40,41)42,33(43,44)45)18-5-9-26(49)24(13-18)46-16(2)48/h3-14,49-50H,1-2H3,(H,46,48)(H,47,51)
InChIKeyVGCTVQPNIVFAKA-UHFFFAOYSA-N
MW738.52 g/mol
LogP9.73
Rot. Bonds6

About N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide

N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 18739359) has the molecular formula C33H22F12N2O4 and a molecular weight of 738.52 g/mol. Its IUPAC name is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID18739359
Molecular FormulaC33H22F12N2O4
Molecular Weight738.52 g/mol
Exact Mass738.14
IUPAC NameN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(-c4ccc(C)cc4C(F)(F)F)c(C(F)(F)F)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C33H22F12N2O4/c1-15-3-7-20(22(11-15)30(34,35)36)21-8-4-17(12-23(21)31(37,38)39)28(51)47-25-14-19(6-10-27(25)50)29(32(40,41)42,33(43,44)45)18-5-9-26(49)24(13-18)46-16(2)48/h3-14,49-50H,1-2H3,(H,46,48)(H,47,51)
InChIKeyVGCTVQPNIVFAKA-UHFFFAOYSA-N
XLogP9.73
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.52
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-4-{[(2-phenylethyl)amino]methyl}benzamide
CID 25158538
N-(2-hydroxy-5-phenylphenyl)-4-{[(2-methylpropyl)amino]methyl}benzamide
CID 25158540
N-(4-hydroxybiphenyl-3-yl)benzamide
CID 44454650
2'-{[(2-Hydroxy-5-methylphenyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 974840
4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide
CID 140896299
4-acetamido-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454123
4-amino-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454532
3-amino-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454563
N-(2-hydroxy-5-methylphenyl)-2-naphthalen-2-ylacetamide
CID 6458411
PRMTs inhibitor A36
CID 3683950
N-(2-hydroxy-5-phenylphenyl)-4-[[methyl(2-phenylethyl)amino]methyl]benzamide
CID 25155161
4-[[ethyl(methyl)amino]methyl]-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 25155162

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide (CID 18739359) is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide is CC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(-c4ccc(C)cc4C(F)(F)F)c(C(F)(F)F)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VGCTVQPNIVFAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F12N2O4/c1-15-3-7-20(22(11-15)30(34,35)36)21-8-4-17(12-23(21)31(37,38)39)28(51)47-25-14-19(6-10-27(25)50)29(32(40,41)42,33(43,44)45)18-5-9-26(49)24(13-18)46-16(2)48/h3-14,49-50H,1-2H3,(H,46,48)(H,47,51).
What are the key properties of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 738.52 g/mol, XLogP of 9.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18739359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).