3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide

C24H16F6I2N2O3 — CID 86656563

IUPAC3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
SMILESCOC(c1cc(I)c(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(I)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H16F6I2N2O3/c1-37-22(23(25,26)27,24(28,29)30)15-11-17(31)19(18(32)12-15)34-21(36)14-8-5-9-16(10-14)33-20(35)13-6-3-2-4-7-13/h2-12H,1H3,(H,33,35)(H,34,36)
InChIKeySBPJZXIIBXINOD-UHFFFAOYSA-N
MW748.20 g/mol
LogP7.37
Rot. Bonds6

About 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide

3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide (PubChem CID 86656563) has the molecular formula C24H16F6I2N2O3 and a molecular weight of 748.20 g/mol. Its IUPAC name is 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide.

Molecular Properties

Compound Name3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
PubChem CID86656563
Molecular FormulaC24H16F6I2N2O3
Molecular Weight748.20 g/mol
Exact Mass747.92
IUPAC Name3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
SMILESCOC(c1cc(I)c(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(I)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H16F6I2N2O3/c1-37-22(23(25,26)27,24(28,29)30)15-11-17(31)19(18(32)12-15)34-21(36)14-8-5-9-16(10-14)33-20(35)13-6-3-2-4-7-13/h2-12H,1H3,(H,33,35)(H,34,36)
InChIKeySBPJZXIIBXINOD-UHFFFAOYSA-N
XLogP7.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.20
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
CID 86656562
[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
CID 87361726
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43878187
2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 87288749
[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate
CID 87361800
N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]phenyl]-2-iodobenzamide
CID 87631106
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720
2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 87288746
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide
CID 87336381
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide?
The IUPAC name of 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide (CID 86656563) is 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide.
What is the SMILES notation for 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide?
The canonical SMILES for 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide is COC(c1cc(I)c(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(I)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide?
The InChIKey is SBPJZXIIBXINOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6I2N2O3/c1-37-22(23(25,26)27,24(28,29)30)15-11-17(31)19(18(32)12-15)34-21(36)14-8-5-9-16(10-14)33-20(35)13-6-3-2-4-7-13/h2-12H,1H3,(H,33,35)(H,34,36).
What are the key properties of 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide?
3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide has a molecular weight of 748.20 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide is sourced from PubChem (CID 86656563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).