1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide

C33H37F4N3O4S — CID 123319130

About 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 123319130) has the molecular formula C33H37F4N3O4S and a molecular weight of 647.74 g/mol. Its IUPAC name is 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 123319130
• Molecular Formula: C33H37F4N3O4S
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.24
• IUPAC Name: 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
• SMILES: CCCOCCC=C(C)c1cc(CNC(=O)C2(N(CC)S(=O)(=O)c3ccc(F)cc3)CC2)cc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C33H37F4N3O4S/c1-4-18-44-19-6-7-23(3)29-20-24(21-30(39-29)25-8-10-26(11-9-25)33(35,36)37)22-38-31(41)32(16-17-32)40(5-2)45(42,43)28-14-12-27(34)13-15-28/h7-15,20-21H,4-6,16-19,22H2,1-3H3,(H,38,41)
• InChIKey: JYEGHJTUARFBKT-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 123319130) is 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide is CCCOCCC=C(C)c1cc(CNC(=O)C2(N(CC)S(=O)(=O)c3ccc(F)cc3)CC2)cc(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is JYEGHJTUARFBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4N3O4S/c1-4-18-44-19-6-7-23(3)29-20-24(21-30(39-29)25-8-10-26(11-9-25)33(35,36)37)22-38-31(41)32(16-17-32)40(5-2)45(42,43)28-14-12-27(34)13-15-28/h7-15,20-21H,4-6,16-19,22H2,1-3H3,(H,38,41).

What are the key properties of 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?

1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 647.74 g/mol, XLogP of 6.99, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[2-(5-propoxypent-2-en-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123319130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).