[3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate

C28H15BrF11IN2O4 — CID 176548908

IUPAC[3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate
SMILESO=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1I)c1cccc(N(OC(=O)C2CC2)C(=O)c2ccc(F)cc2)c1F
InChIInChI=1S/C28H15BrF11IN2O4/c29-17-10-14(25(32,27(35,36)37)26(33,34)28(38,39)40)11-18(41)21(17)42-22(44)16-2-1-3-19(20(16)31)43(47-24(46)13-4-5-13)23(45)12-6-8-15(30)9-7-12/h1-3,6-11,13H,4-5H2,(H,42,44)
InChIKeyLMTGGUQMCDXFHJ-UHFFFAOYSA-N
MW859.22 g/mol
LogP9.02
Rot. Bonds7

About [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate

[3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate (PubChem CID 176548908) has the molecular formula C28H15BrF11IN2O4 and a molecular weight of 859.22 g/mol. Its IUPAC name is [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate
PubChem CID176548908
Molecular FormulaC28H15BrF11IN2O4
Molecular Weight859.22 g/mol
Exact Mass857.91
IUPAC Name[3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate
SMILESO=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1I)c1cccc(N(OC(=O)C2CC2)C(=O)c2ccc(F)cc2)c1F
InChIInChI=1S/C28H15BrF11IN2O4/c29-17-10-14(25(32,27(35,36)37)26(33,34)28(38,39)40)11-18(41)21(17)42-22(44)16-2-1-3-19(20(16)31)43(47-24(46)13-4-5-13)23(45)12-6-8-15(30)9-7-12/h1-3,6-11,13H,4-5H2,(H,42,44)
InChIKeyLMTGGUQMCDXFHJ-UHFFFAOYSA-N
XLogP9.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.22
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate
CID 176548877
2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288739
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-[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
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
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
[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-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-N-[2,6-dibromo-4-(2-fluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 164819581
N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide
CID 170782750
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylsulfonylphenyl]-2-fluorobenzamide
CID 170552093
3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87289016
N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluorophenyl]-N-(cyclopropylmethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 164806252

Frequently Asked Questions

What is the IUPAC name of [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate?
The IUPAC name of [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate (CID 176548908) is [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate.
What is the SMILES notation for [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate?
The canonical SMILES for [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate is O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1I)c1cccc(N(OC(=O)C2CC2)C(=O)c2ccc(F)cc2)c1F.
What is the InChIKey of [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate?
The InChIKey is LMTGGUQMCDXFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BrF11IN2O4/c29-17-10-14(25(32,27(35,36)37)26(33,34)28(38,39)40)11-18(41)21(17)42-22(44)16-2-1-3-19(20(16)31)43(47-24(46)13-4-5-13)23(45)12-6-8-15(30)9-7-12/h1-3,6-11,13H,4-5H2,(H,42,44).
What are the key properties of [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate?
[3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate has a molecular weight of 859.22 g/mol, XLogP of 9.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-bromo-6-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(4-fluorobenzoyl)anilino] cyclopropanecarboxylate is sourced from PubChem (CID 176548908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).