methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate

C28H19F10IN2O4 — CID 88934899

About methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate

methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate (PubChem CID 88934899) has the molecular formula C28H19F10IN2O4 and a molecular weight of 764.35 g/mol. Its IUPAC name is methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate
• PubChem CID: 88934899
• Molecular Formula: C28H19F10IN2O4
• Molecular Weight: 764.35 g/mol
• Exact Mass: 764.02
• IUPAC Name: methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate
• SMILES: COC(=O)CCN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C28H19F10IN2O4/c1-45-21(42)10-11-41(24(44)15-6-3-2-4-7-15)18-9-5-8-16(12-18)23(43)40-22-19(26(30,31)32)13-17(14-20(22)39)25(29,27(33,34)35)28(36,37)38/h2-9,12-14H,10-11H2,1H3,(H,40,43)
• InChIKey: OCLMKJQVNTXYQU-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.35
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate?

The IUPAC name of methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate (CID 88934899) is methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate.

What is the SMILES notation for methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate?

The canonical SMILES for methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate is COC(=O)CCN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1.

What is the InChIKey of methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate?

The InChIKey is OCLMKJQVNTXYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F10IN2O4/c1-45-21(42)10-11-41(24(44)15-6-3-2-4-7-15)18-9-5-8-16(12-18)23(43)40-22-19(26(30,31)32)13-17(14-20(22)39)25(29,27(33,34)35)28(36,37)38/h2-9,12-14H,10-11H2,1H3,(H,40,43).

What are the key properties of methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate?

methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate has a molecular weight of 764.35 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate is sourced from PubChem (CID 88934899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).