N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide

C32H26F6N2O4 — CID 167065379

IUPACN-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)c(-c3cc(O)c(NC(=O)c4ccc(C)c(C)c4)cc3C(F)(F)F)cc2O)cc1C
InChIInChI=1S/C32H26F6N2O4/c1-15-5-7-19(9-17(15)3)29(43)39-25-13-23(31(33,34)35)21(11-27(25)41)22-12-28(42)26(14-24(22)32(36,37)38)40-30(44)20-8-6-16(2)18(4)10-20/h5-14,41-42H,1-4H3,(H,39,43)(H,40,44)
InChIKeyPJAQHFDSFPKIMH-UHFFFAOYSA-N
MW616.56 g/mol
LogP8.54
Rot. Bonds5

About N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide

N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide (PubChem CID 167065379) has the molecular formula C32H26F6N2O4 and a molecular weight of 616.56 g/mol. Its IUPAC name is N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide
PubChem CID167065379
Molecular FormulaC32H26F6N2O4
Molecular Weight616.56 g/mol
Exact Mass616.18
IUPAC NameN-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)c(-c3cc(O)c(NC(=O)c4ccc(C)c(C)c4)cc3C(F)(F)F)cc2O)cc1C
InChIInChI=1S/C32H26F6N2O4/c1-15-5-7-19(9-17(15)3)29(43)39-25-13-23(31(33,34)35)21(11-27(25)41)22-12-28(42)26(14-24(22)32(36,37)38)40-30(44)20-8-6-16(2)18(4)10-20/h5-14,41-42H,1-4H3,(H,39,43)(H,40,44)
InChIKeyPJAQHFDSFPKIMH-UHFFFAOYSA-N
XLogP8.54
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 58.54
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-hydroxy-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 107676526
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655
3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 59381869
N-(4-iodo-2,5-dimethylphenyl)-3,4-dimethylbenzamide
CID 1297117
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
N-[2-amino-4-(trifluoromethyl)phenyl]-3-hydroxy-4-methylbenzamide
CID 16776129
4-methyl-3-(trifluoromethyl)benzohydrazide
CID 58139383
N-[2-hydroxy-5-methyl-4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]phenyl]-3,4-dimethylbenzamide
CID 58445787
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide (CID 167065379) is N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)c(-c3cc(O)c(NC(=O)c4ccc(C)c(C)c4)cc3C(F)(F)F)cc2O)cc1C.
What is the InChIKey of N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide?
The InChIKey is PJAQHFDSFPKIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6N2O4/c1-15-5-7-19(9-17(15)3)29(43)39-25-13-23(31(33,34)35)21(11-27(25)41)22-12-28(42)26(14-24(22)32(36,37)38)40-30(44)20-8-6-16(2)18(4)10-20/h5-14,41-42H,1-4H3,(H,39,43)(H,40,44).
What are the key properties of N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide?
N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide has a molecular weight of 616.56 g/mol, XLogP of 8.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 167065379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).