2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide

C24H13F9I2N2O2 — CID 87359160

IUPAC2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide
SMILESCN(C(=O)c1ccccc1F)c1cccc(C(=O)N(I)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2I)c1F
InChIInChI=1S/C24H13F9I2N2O2/c1-36(20(38)13-5-2-3-7-15(13)25)18-8-4-6-14(19(18)26)21(39)37(35)17-10-9-12(11-16(17)34)22(27,23(28,29)30)24(31,32)33/h2-11H,1H3
InChIKeyMCVBIUKZTCCHCQ-UHFFFAOYSA-N
MW786.17 g/mol
LogP8.13
Rot. Bonds5

About 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide

2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide (PubChem CID 87359160) has the molecular formula C24H13F9I2N2O2 and a molecular weight of 786.17 g/mol. Its IUPAC name is 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide.

Molecular Properties

Compound Name2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide
PubChem CID87359160
Molecular FormulaC24H13F9I2N2O2
Molecular Weight786.17 g/mol
Exact Mass785.89
IUPAC Name2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide
SMILESCN(C(=O)c1ccccc1F)c1cccc(C(=O)N(I)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2I)c1F
InChIInChI=1S/C24H13F9I2N2O2/c1-36(20(38)13-5-2-3-7-15(13)25)18-8-4-6-14(19(18)26)21(39)37(35)17-10-9-12(11-16(17)34)22(27,23(28,29)30)24(31,32)33/h2-11H,1H3
InChIKeyMCVBIUKZTCCHCQ-UHFFFAOYSA-N
XLogP8.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.17
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide?
The IUPAC name of 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide (CID 87359160) is 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide.
What is the SMILES notation for 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide?
The canonical SMILES for 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide is CN(C(=O)c1ccccc1F)c1cccc(C(=O)N(I)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2I)c1F.
What is the InChIKey of 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide?
The InChIKey is MCVBIUKZTCCHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F9I2N2O2/c1-36(20(38)13-5-2-3-7-15(13)25)18-8-4-6-14(19(18)26)21(39)37(35)17-10-9-12(11-16(17)34)22(27,23(28,29)30)24(31,32)33/h2-11H,1H3.
What are the key properties of 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide?
2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide has a molecular weight of 786.17 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodophenyl]-N-iodobenzamide is sourced from PubChem (CID 87359160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).