N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide

C24H13F7IN3O3S — CID 168943417

About N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide

N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide (PubChem CID 168943417) has the molecular formula C24H13F7IN3O3S and a molecular weight of 683.34 g/mol. Its IUPAC name is N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide
• PubChem CID: 168943417
• Molecular Formula: C24H13F7IN3O3S
• Molecular Weight: 683.34 g/mol
• Exact Mass: 682.96
• IUPAC Name: N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(I)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C24H13F7IN3O3S/c1-38-22-14(7-11(32)9-33-22)20(36)35-18-13-4-2-10(23(26,27)28)6-17(13)39-19(18)21(37)34-12-3-5-16(25)15(8-12)24(29,30)31/h2-9H,1H3,(H,34,37)(H,35,36)
• InChIKey: STGPNHMXSYVCFB-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.34
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide?

The IUPAC name of N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide (CID 168943417) is N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide?

The canonical SMILES for N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide is COc1ncc(I)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12.

What is the InChIKey of N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide?

The InChIKey is STGPNHMXSYVCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F7IN3O3S/c1-38-22-14(7-11(32)9-33-22)20(36)35-18-13-4-2-10(23(26,27)28)6-17(13)39-19(18)21(37)34-12-3-5-16(25)15(8-12)24(29,30)31/h2-9H,1H3,(H,34,37)(H,35,36).

What are the key properties of N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide?

N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide has a molecular weight of 683.34 g/mol, XLogP of 7.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 168943417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).