N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide

C26H26ClF3N2O4S — CID 134323518

About N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide (PubChem CID 134323518) has the molecular formula C26H26ClF3N2O4S and a molecular weight of 555.02 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
• PubChem CID: 134323518
• Molecular Formula: C26H26ClF3N2O4S
• Molecular Weight: 555.02 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
• SMILES: CCc1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(CNC(=O)c2ccc(OCC(F)F)c(OC)c2)SO)c1
• InChI: InChI=1S/C26H26ClF3N2O4S/c1-4-15-9-20(16-5-7-19(28)18(27)11-16)32-23(10-15)26(2,37-34)14-31-25(33)17-6-8-21(22(12-17)35-3)36-13-24(29)30/h5-12,24,34H,4,13-14H2,1-3H3,(H,31,33)
• InChIKey: CXSWLGIXJFLMQD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.02
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide?

The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide (CID 134323518) is N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide.

What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide?

The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide is CCc1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(CNC(=O)c2ccc(OCC(F)F)c(OC)c2)SO)c1.

What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide?

The InChIKey is CXSWLGIXJFLMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O4S/c1-4-15-9-20(16-5-7-19(28)18(27)11-16)32-23(10-15)26(2,37-34)14-31-25(33)17-6-8-21(22(12-17)35-3)36-13-24(29)30/h5-12,24,34H,4,13-14H2,1-3H3,(H,31,33).

What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide?

N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide has a molecular weight of 555.02 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chloro-4-fluorophenyl)-4-ethyl-2-pyridinyl]-2-hydroxysulfanylpropyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide is sourced from PubChem (CID 134323518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).