benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide

C29H26BrF2N3O2 — CID 158164611

IUPACbenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NCCc2ccccc2)ccc(F)c1F.NC(=O)c1ccccc1
InChIInChI=1S/C22H19BrF2N2O.C7H7NO/c1-14-13-16(23)7-10-19(14)27-21-17(8-9-18(24)20(21)25)22(28)26-12-11-15-5-3-2-4-6-15;8-7(9)6-4-2-1-3-5-6/h2-10,13,27H,11-12H2,1H3,(H,26,28);1-5H,(H2,8,9)
InChIKeyFWROJNQJSQQPPP-UHFFFAOYSA-N
MW566.45 g/mol
LogP6.54
Rot. Bonds7

About benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide

benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide (PubChem CID 158164611) has the molecular formula C29H26BrF2N3O2 and a molecular weight of 566.45 g/mol. Its IUPAC name is benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Namebenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide
PubChem CID158164611
Molecular FormulaC29H26BrF2N3O2
Molecular Weight566.45 g/mol
Exact Mass565.12
IUPAC Namebenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NCCc2ccccc2)ccc(F)c1F.NC(=O)c1ccccc1
InChIInChI=1S/C22H19BrF2N2O.C7H7NO/c1-14-13-16(23)7-10-19(14)27-21-17(8-9-18(24)20(21)25)22(28)26-12-11-15-5-3-2-4-6-15;8-7(9)6-4-2-1-3-5-6/h2-10,13,27H,11-12H2,1H3,(H,26,28);1-5H,(H2,8,9)
InChIKeyFWROJNQJSQQPPP-UHFFFAOYSA-N
XLogP6.54
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.45
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 157379072
2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide
CID 22225998
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
3-(4-bromo-2-methylanilino)-N-(2-phenylethyl)propanamide
CID 109024204
4-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 22346935
4-bromo-2-fluoro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 26927952
4-methyl-3-N-[2-(4-phenylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 166367703
5-amino-2,4-dimethyl-N-(2-phenylethyl)benzamide
CID 102704827
5-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 17094208
2,3,4-trimethyl-N-(2-phenylethyl)benzamide
CID 84533517
1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 52565167
2-(ethylamino)-3-fluoro-N-(2-phenylethyl)benzamide
CID 62648927

Frequently Asked Questions

What is the IUPAC name of benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide?
The IUPAC name of benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide (CID 158164611) is benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide?
The canonical SMILES for benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide is Cc1cc(Br)ccc1Nc1c(C(=O)NCCc2ccccc2)ccc(F)c1F.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide?
The InChIKey is FWROJNQJSQQPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N2O.C7H7NO/c1-14-13-16(23)7-10-19(14)27-21-17(8-9-18(24)20(21)25)22(28)26-12-11-15-5-3-2-4-6-15;8-7(9)6-4-2-1-3-5-6/h2-10,13,27H,11-12H2,1H3,(H,26,28);1-5H,(H2,8,9).
What are the key properties of benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide?
benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide has a molecular weight of 566.45 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 158164611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).