N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide

C26H20BrClF8N3O4+ — CID 140761663

About N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide

N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide (PubChem CID 140761663) has the molecular formula C26H20BrClF8N3O4+ and a molecular weight of 705.80 g/mol. Its IUPAC name is N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide
• PubChem CID: 140761663
• Molecular Formula: C26H20BrClF8N3O4+
• Molecular Weight: 705.80 g/mol
• Exact Mass: 704.02
• IUPAC Name: N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide
• SMILES: CCN(C(=O)c1cc[nH+]cc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)Cl)cc2OC(F)F)c1OC
• InChI: InChI=1S/C26H19BrClF8N3O4/c1-3-39(22(41)13-7-9-37-10-8-13)17-6-4-5-15(20(17)42-2)21(40)38-19-16(27)11-14(12-18(19)43-23(29)30)24(31,25(28,32)33)26(34,35)36/h4-12,23H,3H2,1-2H3,(H,38,40)/p+1
• InChIKey: JBVPYOWVFQLARV-UHFFFAOYSA-O
• XLogP: 7.35
• TPSA: 82.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide?

The IUPAC name of N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide (CID 140761663) is N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide.

What is the SMILES notation for N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide?

The canonical SMILES for N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide is CCN(C(=O)c1cc[nH+]cc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)Cl)cc2OC(F)F)c1OC.

What is the InChIKey of N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide?

The InChIKey is JBVPYOWVFQLARV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19BrClF8N3O4/c1-3-39(22(41)13-7-9-37-10-8-13)17-6-4-5-15(20(17)42-2)21(40)38-19-16(27)11-14(12-18(19)43-23(29)30)24(31,25(28,32)33)26(34,35)36/h4-12,23H,3H2,1-2H3,(H,38,40)/p+1.

What are the key properties of N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide?

N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide has a molecular weight of 705.80 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 140761663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).