2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide

C26H14BrF10N3O2 — CID 154036819

IUPAC2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1-c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H14BrF10N3O2/c1-39-22(42)15-6-3-7-18(40-21(41)13-5-2-4-12(8-13)11-38)19(15)20-16(24(29,30)31)9-14(10-17(20)27)23(28,25(32,33)34)26(35,36)37/h2-10H,1H3,(H,39,42)(H,40,41)
InChIKeyHNKDBGCGOGCOML-UHFFFAOYSA-N
MW670.30 g/mol
LogP7.91
Rot. Bonds5

About 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide

2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide (PubChem CID 154036819) has the molecular formula C26H14BrF10N3O2 and a molecular weight of 670.30 g/mol. Its IUPAC name is 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide
PubChem CID154036819
Molecular FormulaC26H14BrF10N3O2
Molecular Weight670.30 g/mol
Exact Mass669.01
IUPAC Name2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1-c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H14BrF10N3O2/c1-39-22(42)15-6-3-7-18(40-21(41)13-5-2-4-12(8-13)11-38)19(15)20-16(24(29,30)31)9-14(10-17(20)27)23(28,25(32,33)34)26(35,36)37/h2-10H,1H3,(H,39,42)(H,40,41)
InChIKeyHNKDBGCGOGCOML-UHFFFAOYSA-N
XLogP7.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.30
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288830
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
4-cyano-N-methyl-2-(trifluoromethyl)benzamide
CID 58243803
methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
CID 108745882
CID 162561475
CID 162561475
3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 2649522
3-cyano-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55699331
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide
CID 87289066
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-5-chlorophenyl)-3-cyanobenzamide
CID 81271572
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide?
The IUPAC name of 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide (CID 154036819) is 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide.
What is the SMILES notation for 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide?
The canonical SMILES for 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1-c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide?
The InChIKey is HNKDBGCGOGCOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BrF10N3O2/c1-39-22(42)15-6-3-7-18(40-21(41)13-5-2-4-12(8-13)11-38)19(15)20-16(24(29,30)31)9-14(10-17(20)27)23(28,25(32,33)34)26(35,36)37/h2-10H,1H3,(H,39,42)(H,40,41).
What are the key properties of 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide?
2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide has a molecular weight of 670.30 g/mol, XLogP of 7.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide is sourced from PubChem (CID 154036819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).