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

C31H29F3N2O3 — CID 169074162

IUPACN-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide
SMILESCNc1cc(C(c2cc(NC(=O)c3ccc(-c4ccc(C)cc4)cc3)c(O)cc2C)C(F)(F)F)c(C)cc1O
InChIInChI=1S/C31H29F3N2O3/c1-17-5-7-20(8-6-17)21-9-11-22(12-10-21)30(39)36-26-16-24(19(3)14-28(26)38)29(31(32,33)34)23-15-25(35-4)27(37)13-18(23)2/h5-16,29,35,37-38H,1-4H3,(H,36,39)
InChIKeyNDJWEJHIAXUJTK-UHFFFAOYSA-N
MW534.58 g/mol
LogP7.68
Rot. Bonds6

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

N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide (PubChem CID 169074162) has the molecular formula C31H29F3N2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide
PubChem CID169074162
Molecular FormulaC31H29F3N2O3
Molecular Weight534.58 g/mol
Exact Mass534.21
IUPAC NameN-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide
SMILESCNc1cc(C(c2cc(NC(=O)c3ccc(-c4ccc(C)cc4)cc3)c(O)cc2C)C(F)(F)F)c(C)cc1O
InChIInChI=1S/C31H29F3N2O3/c1-17-5-7-20(8-6-17)21-9-11-22(12-10-21)30(39)36-26-16-24(19(3)14-28(26)38)29(31(32,33)34)23-15-25(35-4)27(37)13-18(23)2/h5-16,29,35,37-38H,1-4H3,(H,36,39)
InChIKeyNDJWEJHIAXUJTK-UHFFFAOYSA-N
XLogP7.68
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
N-(2-hydroxy-5-methylphenyl)-4-[2,2,2-trifluoro-1-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]-1-iodoethyl]benzamide
CID 162548179
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
4-hydroxy-N-(2-hydroxy-4-methylphenyl)benzamide
CID 60654456
2-[[2,5-dimethyl-4-[2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethyl]phenyl]carbamoyl]-4-(methylcarbamoyl)benzoic acid
CID 164725170
N-(2,5-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 4801581
N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 7718843
3,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 1296278
3-fluoro-N-(2-hydroxy-4-methylphenyl)-4-methylbenzamide
CID 9087267
N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 47079713

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide?
The IUPAC name of 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) is N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide.
What is the SMILES notation for N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide?
The canonical SMILES for N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide is CNc1cc(C(c2cc(NC(=O)c3ccc(-c4ccc(C)cc4)cc3)c(O)cc2C)C(F)(F)F)c(C)cc1O.
What is the InChIKey of N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide?
The InChIKey is NDJWEJHIAXUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O3/c1-17-5-7-20(8-6-17)21-9-11-22(12-10-21)30(39)36-26-16-24(19(3)14-28(26)38)29(31(32,33)34)23-15-25(35-4)27(37)13-18(23)2/h5-16,29,35,37-38H,1-4H3,(H,36,39).
What are the key properties of N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide?
N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide has a molecular weight of 534.58 g/mol, XLogP of 7.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]-4-(4-methylphenyl)benzamide is sourced from PubChem (CID 169074162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).