N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide

C30H45F5N5O2P — CID 171492893

About N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide

N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide (PubChem CID 171492893) has the molecular formula C30H45F5N5O2P and a molecular weight of 633.69 g/mol. Its IUPAC name is N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide.

Molecular Properties

• Compound Name: N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide
• PubChem CID: 171492893
• Molecular Formula: C30H45F5N5O2P
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.32
• IUPAC Name: N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide
• SMILES: C/C=C(CCCCCN(CCC)C(=O)CCN(C(C)C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)\N=C\C(=C/C)C(F)(F)P
• InChI: InChI=1S/C30H45F5N5O2P/c1-6-16-39(17-11-9-10-12-22(8-3)36-19-21(7-2)30(34,35)43)25(41)15-18-40(20(4)5)24-14-13-23-26(29(31,32)33)28(42)38-37-27(23)24/h7-8,19-20,24H,6,9-18,43H2,1-5H3,(H,38,42)/b21-7+,22-8-,36-19+
• InChIKey: RVFNLRQWKHWMLQ-ZAILGOMFSA-N
• XLogP: 7.06
• TPSA: 81.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide?

The IUPAC name of N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide (CID 171492893) is N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide.

What is the SMILES notation for N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide?

The canonical SMILES for N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide is C/C=C(CCCCCN(CCC)C(=O)CCN(C(C)C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)\N=C\C(=C/C)C(F)(F)P.

What is the InChIKey of N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide?

The InChIKey is RVFNLRQWKHWMLQ-ZAILGOMFSA-N. The full InChI is InChI=1S/C30H45F5N5O2P/c1-6-16-39(17-11-9-10-12-22(8-3)36-19-21(7-2)30(34,35)43)25(41)15-18-40(20(4)5)24-14-13-23-26(29(31,32)33)28(42)38-37-27(23)24/h7-8,19-20,24H,6,9-18,43H2,1-5H3,(H,38,42)/b21-7+,22-8-,36-19+.

What are the key properties of N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide?

N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide has a molecular weight of 633.69 g/mol, XLogP of 7.06, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-6-[[(E)-2-[difluoro(phosphanyl)methyl]but-2-enylidene]amino]oct-6-enyl]-3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-propylpropanamide is sourced from PubChem (CID 171492893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).