3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide

C28H19BrF8N2O3 — CID 172552530

IUPAC3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N(C(=O)c1cccc(NC(=O)c2ccccc2)c1F)C(=O)C1CC1
InChIInChI=1S/C28H19BrF8N2O3/c1-14-12-17(26(31,27(32,33)34)28(35,36)37)13-19(29)22(14)39(24(41)16-10-11-16)25(42)18-8-5-9-20(21(18)30)38-23(40)15-6-3-2-4-7-15/h2-9,12-13,16H,10-11H2,1H3,(H,38,40)
InChIKeyRMMKXWBYLUXXRS-UHFFFAOYSA-N
MW663.36 g/mol
LogP8.02
Rot. Bonds6

About 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide

3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide (PubChem CID 172552530) has the molecular formula C28H19BrF8N2O3 and a molecular weight of 663.36 g/mol. Its IUPAC name is 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide
PubChem CID172552530
Molecular FormulaC28H19BrF8N2O3
Molecular Weight663.36 g/mol
Exact Mass662.05
IUPAC Name3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N(C(=O)c1cccc(NC(=O)c2ccccc2)c1F)C(=O)C1CC1
InChIInChI=1S/C28H19BrF8N2O3/c1-14-12-17(26(31,27(32,33)34)28(35,36)37)13-19(29)22(14)39(24(41)16-10-11-16)25(42)18-8-5-9-20(21(18)30)38-23(40)15-6-3-2-4-7-15/h2-9,12-13,16H,10-11H2,1H3,(H,38,40)
InChIKeyRMMKXWBYLUXXRS-UHFFFAOYSA-N
XLogP8.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.36
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-N-(cyclopropanecarbonyl)-2-fluoro-3-nitrobenzamide
CID 172552532
[3-[[3-(carboxyamino)-2-fluorobenzoyl]-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]carbamic acid
CID 156509559
3-benzamido-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 153361413
N-(2-amino-2-oxoethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-(2-methylanilino)benzamide
CID 174631432
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
CID 170552093
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
CID 158845288
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 146573644
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 118358028
3-(2-cyclopropylethyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzamide
CID 165060733
2-bromo-N-(2-fluoro-3-methylphenyl)benzamide
CID 113351864
methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
CID 58297491

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide?
The IUPAC name of 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide (CID 172552530) is 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide.
What is the SMILES notation for 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide?
The canonical SMILES for 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1N(C(=O)c1cccc(NC(=O)c2ccccc2)c1F)C(=O)C1CC1.
What is the InChIKey of 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide?
The InChIKey is RMMKXWBYLUXXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF8N2O3/c1-14-12-17(26(31,27(32,33)34)28(35,36)37)13-19(29)22(14)39(24(41)16-10-11-16)25(42)18-8-5-9-20(21(18)30)38-23(40)15-6-3-2-4-7-15/h2-9,12-13,16H,10-11H2,1H3,(H,38,40).
What are the key properties of 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide?
3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide has a molecular weight of 663.36 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-N-(cyclopropanecarbonyl)-2-fluorobenzamide is sourced from PubChem (CID 172552530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).