3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

C30H43F6N5O3 — CID 171493004

About 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171493004) has the molecular formula C30H43F6N5O3 and a molecular weight of 635.69 g/mol. Its IUPAC name is 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

• Compound Name: 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
• PubChem CID: 171493004
• Molecular Formula: C30H43F6N5O3
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.33
• IUPAC Name: 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
• SMILES: C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCN(CCC)C(=O)C1(O)CN([C@H]2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
• InChI: InChI=1S/C20H29F3N4O3.C10H14F3N/c1-3-5-6-10-26(9-4-2)18(29)19(30)11-27(12-19)14-8-7-13-15(20(21,22)23)17(28)25-24-16(13)14;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h14,30H,3-12H2,1-2H3,(H,25,28);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+/t14-;/m0./s1
• InChIKey: YXKNLNBYKGQJMJ-XGUCIQCNSA-N
• XLogP: 6.13
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The IUPAC name of 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171493004) is 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

What is the SMILES notation for 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The canonical SMILES for 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCN(CCC)C(=O)C1(O)CN([C@H]2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.

What is the InChIKey of 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The InChIKey is YXKNLNBYKGQJMJ-XGUCIQCNSA-N. The full InChI is InChI=1S/C20H29F3N4O3.C10H14F3N/c1-3-5-6-10-26(9-4-2)18(29)19(30)11-27(12-19)14-8-7-13-15(20(21,22)23)17(28)25-24-16(13)14;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h14,30H,3-12H2,1-2H3,(H,25,28);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+/t14-;/m0./s1.

What are the key properties of 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 635.69 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171493004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).