5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide

C34H38F6N2O2 — CID 145155736

IUPAC5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCC(C)(C)Cc1cc(C(=O)Nc2ccc(-c3ccc(NC(C)(C)CC)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C)cc1C=O
InChIInChI=1S/C34H38F6N2O2/c1-8-31(4,5)18-21-15-27(20(3)14-22(21)19-43)30(44)41-23-10-12-25(28(16-23)33(35,36)37)26-13-11-24(42-32(6,7)9-2)17-29(26)34(38,39)40/h10-17,19,42H,8-9,18H2,1-7H3,(H,41,44)
InChIKeyMXVXMDIOGIKELC-UHFFFAOYSA-N
MW620.68 g/mol
LogP10.34
Rot. Bonds10

About 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide

5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 145155736) has the molecular formula C34H38F6N2O2 and a molecular weight of 620.68 g/mol. Its IUPAC name is 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID145155736
Molecular FormulaC34H38F6N2O2
Molecular Weight620.68 g/mol
Exact Mass620.28
IUPAC Name5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCCC(C)(C)Cc1cc(C(=O)Nc2ccc(-c3ccc(NC(C)(C)CC)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C)cc1C=O
InChIInChI=1S/C34H38F6N2O2/c1-8-31(4,5)18-21-15-27(20(3)14-22(21)19-43)30(44)41-23-10-12-25(28(16-23)33(35,36)37)26-13-11-24(42-32(6,7)9-2)17-29(26)34(38,39)40/h10-17,19,42H,8-9,18H2,1-7H3,(H,41,44)
InChIKeyMXVXMDIOGIKELC-UHFFFAOYSA-N
XLogP10.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-5-[[4-[1-[4-[4-(tert-butylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]ethenyl]benzoyl]amino]phenyl]-4-(2,2-dimethylbutyl)benzamide
CID 143543056
4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
CID 129012920
4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 161297238
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-4-formylbenzamide;2-methylpropane
CID 142377854
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
2,5-difluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24573056
N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 160569530
4-N-(2-methylhexan-2-yl)-1-N-[4-[4-(2-methylpentan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 170010313

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide (CID 145155736) is 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide is CCC(C)(C)Cc1cc(C(=O)Nc2ccc(-c3ccc(NC(C)(C)CC)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C)cc1C=O.
What is the InChIKey of 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MXVXMDIOGIKELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F6N2O2/c1-8-31(4,5)18-21-15-27(20(3)14-22(21)19-43)30(44)41-23-10-12-25(28(16-23)33(35,36)37)26-13-11-24(42-32(6,7)9-2)17-29(26)34(38,39)40/h10-17,19,42H,8-9,18H2,1-7H3,(H,41,44).
What are the key properties of 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide?
5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 620.68 g/mol, XLogP of 10.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutyl)-4-formyl-2-methyl-N-[4-[4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 145155736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).