3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

C25H15Br2F9N2O2 — CID 87289011

IUPAC3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
SMILESCN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)c1
InChIInChI=1S/C25H15Br2F9N2O2/c1-38(21(40)13-6-3-2-4-7-13)16-9-5-8-14(10-16)20(39)37-19-17(26)11-15(12-18(19)27)22(28,24(31,32)33)23(29,30)25(34,35)36/h2-12H,1H3,(H,37,39)
InChIKeyYSHRZWHDNIQQTM-UHFFFAOYSA-N
MW706.20 g/mol
LogP8.67
Rot. Bonds6

About 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide (PubChem CID 87289011) has the molecular formula C25H15Br2F9N2O2 and a molecular weight of 706.20 g/mol. Its IUPAC name is 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
PubChem CID87289011
Molecular FormulaC25H15Br2F9N2O2
Molecular Weight706.20 g/mol
Exact Mass703.94
IUPAC Name3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
SMILESCN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)c1
InChIInChI=1S/C25H15Br2F9N2O2/c1-38(21(40)13-6-3-2-4-7-13)16-9-5-8-14(10-16)20(39)37-19-17(26)11-15(12-18(19)27)22(28,24(31,32)33)23(29,30)25(34,35)36/h2-12H,1H3,(H,37,39)
InChIKeyYSHRZWHDNIQQTM-UHFFFAOYSA-N
XLogP8.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.20
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 87289194
2-bromo-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylpyridine-3-carboxamide
CID 87288855
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 155683185
1-N-(2,6-difluorophenyl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109057077
3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 87573075
2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87289175
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
1-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109057070
2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide
CID 87289252
3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 158140022
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 87288995
3-N-methyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 109056757

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The IUPAC name of 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide (CID 87289011) is 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The canonical SMILES for 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide is CN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)c1.
What is the InChIKey of 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The InChIKey is YSHRZWHDNIQQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Br2F9N2O2/c1-38(21(40)13-6-3-2-4-7-13)16-9-5-8-14(10-16)20(39)37-19-17(26)11-15(12-18(19)27)22(28,24(31,32)33)23(29,30)25(34,35)36/h2-12H,1H3,(H,37,39).
What are the key properties of 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide has a molecular weight of 706.20 g/mol, XLogP of 8.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide is sourced from PubChem (CID 87289011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).