2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide

C25H13ClF11IN2O2 — CID 87289252

About 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide

2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide (PubChem CID 87289252) has the molecular formula C25H13ClF11IN2O2 and a molecular weight of 744.73 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide
• PubChem CID: 87289252
• Molecular Formula: C25H13ClF11IN2O2
• Molecular Weight: 744.73 g/mol
• Exact Mass: 743.95
• IUPAC Name: 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(F)cc1Cl)c1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C25H13ClF11IN2O2/c1-40(21(42)15-6-5-13(27)10-17(15)26)14-4-2-3-11(7-14)20(41)39-19-16(23(29,30)31)8-12(9-18(19)38)22(28,24(32,33)34)25(35,36)37/h2-10H,1H3,(H,39,41)
• InChIKey: ROJPEUFAKWONBC-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.73
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide?

The IUPAC name of 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide (CID 87289252) is 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide.

What is the SMILES notation for 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide?

The canonical SMILES for 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1Cl)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 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide?

The InChIKey is ROJPEUFAKWONBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF11IN2O2/c1-40(21(42)15-6-5-13(27)10-17(15)26)14-4-2-3-11(7-14)20(41)39-19-16(23(29,30)31)8-12(9-18(19)38)22(28,24(32,33)34)25(35,36)37/h2-10H,1H3,(H,39,41).

What are the key properties of 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide?

2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide has a molecular weight of 744.73 g/mol, XLogP of 8.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 87289252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).