4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide

C26H25F3N2O4 — CID 169074134

IUPAC4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide
SMILESCNc1cc(C(c2cc(NC(=O)c3ccc(C(C)=O)cc3)c(O)cc2C)C(F)(F)F)c(C)cc1O
InChIInChI=1S/C26H25F3N2O4/c1-13-9-22(33)20(30-4)11-18(13)24(26(27,28)29)19-12-21(23(34)10-14(19)2)31-25(35)17-7-5-16(6-8-17)15(3)32/h5-12,24,30,33-34H,1-4H3,(H,31,35)
InChIKeyOHMHZSKFTKGHEX-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.91
Rot. Bonds6

About 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide

4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide (PubChem CID 169074134) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide
PubChem CID169074134
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide
SMILESCNc1cc(C(c2cc(NC(=O)c3ccc(C(C)=O)cc3)c(O)cc2C)C(F)(F)F)c(C)cc1O
InChIInChI=1S/C26H25F3N2O4/c1-13-9-22(33)20(30-4)11-18(13)24(26(27,28)29)19-12-21(23(34)10-14(19)2)31-25(35)17-7-5-16(6-8-17)15(3)32/h5-12,24,30,33-34H,1-4H3,(H,31,35)
InChIKeyOHMHZSKFTKGHEX-UHFFFAOYSA-N
XLogP5.91
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide
CID 169074162
N-(5-acetamido-2,4-dihydroxyphenyl)-4-acetylbenzamide
CID 58798079
4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide
CID 167543663
N-[3-fluoro-2-hydroxy-5-[2,2,2-trifluoro-1-[3-fluoro-4-hydroxy-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide
CID 169074136
2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid
CID 164725170
4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide
CID 157210760
N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide
CID 167065379
3-[(4-acetylbenzoyl)amino]-5-(methylamino)-N-(2-methylphenyl)benzamide
CID 23531443
4-hydroxy-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 107676526
N-(2-fluorophenyl)-4-hydroxy-3-methylbenzamide
CID 103955332
3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide
CID 91527526
N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide
CID 162548179

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide?
The IUPAC name of 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide (CID 169074134) is 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide?
The canonical SMILES for 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide is CNc1cc(C(c2cc(NC(=O)c3ccc(C(C)=O)cc3)c(O)cc2C)C(F)(F)F)c(C)cc1O.
What is the InChIKey of 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide?
The InChIKey is OHMHZSKFTKGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-13-9-22(33)20(30-4)11-18(13)24(26(27,28)29)19-12-21(23(34)10-14(19)2)31-25(35)17-7-5-16(6-8-17)15(3)32/h5-12,24,30,33-34H,1-4H3,(H,31,35).
What are the key properties of 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide?
4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide has a molecular weight of 486.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide is sourced from PubChem (CID 169074134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).