3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide

C25H14BrF11N2O2 — CID 87289194

IUPAC3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide
SMILESCN(C(=O)c1ccccc1)c1cc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)ccc1F
InChIInChI=1S/C25H14BrF11N2O2/c1-39(21(41)12-5-3-2-4-6-12)18-9-13(7-8-17(18)27)20(40)38-19-15(23(29,30)31)10-14(11-16(19)26)22(28,24(32,33)34)25(35,36)37/h2-11H,1H3,(H,38,40)
InChIKeyFTGPTLQRQWLBRT-UHFFFAOYSA-N
MW663.28 g/mol
LogP8.43
Rot. Bonds5

About 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide

3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide (PubChem CID 87289194) has the molecular formula C25H14BrF11N2O2 and a molecular weight of 663.28 g/mol. Its IUPAC name is 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide
PubChem CID87289194
Molecular FormulaC25H14BrF11N2O2
Molecular Weight663.28 g/mol
Exact Mass662.01
IUPAC Name3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide
SMILESCN(C(=O)c1ccccc1)c1cc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)ccc1F
InChIInChI=1S/C25H14BrF11N2O2/c1-39(21(41)12-5-3-2-4-6-12)18-9-13(7-8-17(18)27)20(40)38-19-15(23(29,30)31)10-14(11-16(19)26)22(28,24(32,33)34)25(35,36)37/h2-11H,1H3,(H,38,40)
InChIKeyFTGPTLQRQWLBRT-UHFFFAOYSA-N
XLogP8.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.28
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[benzoyl(methyl)amino]-N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 87288766
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
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 155683185
N-[3-[2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]acetyl]-2-fluorophenyl]-N-methylbenzamide
CID 58298663
[N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate
CID 176548883
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 89104206
3-[benzamido(fluoro)methyl]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 155754129
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 138497314
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
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-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 155095632

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The IUPAC name of 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) is 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The canonical SMILES for 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide is CN(C(=O)c1ccccc1)c1cc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)ccc1F.
What is the InChIKey of 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide?
The InChIKey is FTGPTLQRQWLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrF11N2O2/c1-39(21(41)12-5-3-2-4-6-12)18-9-13(7-8-17(18)27)20(40)38-19-15(23(29,30)31)10-14(11-16(19)26)22(28,24(32,33)34)25(35,36)37/h2-11H,1H3,(H,38,40).
What are the key properties of 3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide?
3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide has a molecular weight of 663.28 g/mol, XLogP of 8.43, 5 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-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 87289194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).