N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide

C31H26F6N4O4 — CID 20625686

IUPACN-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide
SMILESCNc1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4cccc(NC)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1
InChIInChI=1S/C31H26F6N4O4/c1-38-21-7-3-5-17(13-21)27(44)40-23-15-19(9-11-25(23)42)29(30(32,33)34,31(35,36)37)20-10-12-26(43)24(16-20)41-28(45)18-6-4-8-22(14-18)39-2/h3-16,38-39,42-43H,1-2H3,(H,40,44)(H,41,45)
InChIKeyRYRKQQOYNQKWJT-UHFFFAOYSA-N
MW632.56 g/mol
LogP7.10
Rot. Bonds8

About N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide

N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide (PubChem CID 20625686) has the molecular formula C31H26F6N4O4 and a molecular weight of 632.56 g/mol. Its IUPAC name is N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide.

Molecular Properties

Compound NameN-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide
PubChem CID20625686
Molecular FormulaC31H26F6N4O4
Molecular Weight632.56 g/mol
Exact Mass632.19
IUPAC NameN-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide
SMILESCNc1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4cccc(NC)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1
InChIInChI=1S/C31H26F6N4O4/c1-38-21-7-3-5-17(13-21)27(44)40-23-15-19(9-11-25(23)42)29(30(32,33)34,31(35,36)37)20-10-12-26(43)24(16-20)41-28(45)18-6-4-8-22(14-18)39-2/h3-16,38-39,42-43H,1-2H3,(H,40,44)(H,41,45)
InChIKeyRYRKQQOYNQKWJT-UHFFFAOYSA-N
XLogP7.10
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 57.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide with MolForge

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Related Compounds

N-(2-hydroxyphenyl)-2-[[2-[(2-hydroxyphenyl)carbamoyl]phenyl]diselanyl]benzamide
CID 13673571
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
Benzamide, 4-[2-(2-hydroxy-5-nonylphenyl)diazenyl]-N-[4-[2-(2-hydroxy-5-nonylphenyl)diazenyl]phenyl]-
CID 136014030
4-acetamido-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454123
N-(2-hydroxy-5-phenylphenyl)-4-phenylbutanamide
CID 44454499
4-amino-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454532
3-amino-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454563
PRMTs inhibitor A36
CID 3683950
N-(2-hydroxy-5-phenylphenyl)-4-[[methyl(2-phenylethyl)amino]methyl]benzamide
CID 25155161

Frequently Asked Questions

What is the IUPAC name of N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide?
The IUPAC name of N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide (CID 20625686) is N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide.
What is the SMILES notation for N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide?
The canonical SMILES for N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide is CNc1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4cccc(NC)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1.
What is the InChIKey of N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide?
The InChIKey is RYRKQQOYNQKWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N4O4/c1-38-21-7-3-5-17(13-21)27(44)40-23-15-19(9-11-25(23)42)29(30(32,33)34,31(35,36)37)20-10-12-26(43)24(16-20)41-28(45)18-6-4-8-22(14-18)39-2/h3-16,38-39,42-43H,1-2H3,(H,40,44)(H,41,45).
What are the key properties of N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide?
N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide has a molecular weight of 632.56 g/mol, XLogP of 7.10, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide is sourced from PubChem (CID 20625686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).