N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide

C31H36FN3O3 — CID 143282187

About N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide

N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide (PubChem CID 143282187) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide.

Molecular Properties

• Compound Name: N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide
• PubChem CID: 143282187
• Molecular Formula: C31H36FN3O3
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.27
• IUPAC Name: N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide
• SMILES: CC(C)C1C(C(=O)N(N)C2=CCCC=C2)C(c2ccccc2)=C(c2ccc(F)cc2)N1CCC(O)CC=O
• InChI: InChI=1S/C31H36FN3O3/c1-21(2)29-28(31(38)35(33)25-11-7-4-8-12-25)27(22-9-5-3-6-10-22)30(23-13-15-24(32)16-14-23)34(29)19-17-26(37)18-20-36/h3,5-7,9-16,20-21,26,28-29,37H,4,8,17-19,33H2,1-2H3
• InChIKey: DHMGXCSBLRHXNY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide?

The IUPAC name of N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide (CID 143282187) is N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide.

What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide?

The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide is CC(C)C1C(C(=O)N(N)C2=CCCC=C2)C(c2ccccc2)=C(c2ccc(F)cc2)N1CCC(O)CC=O.

What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide?

The InChIKey is DHMGXCSBLRHXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-21(2)29-28(31(38)35(33)25-11-7-4-8-12-25)27(22-9-5-3-6-10-22)30(23-13-15-24(32)16-14-23)34(29)19-17-26(37)18-20-36/h3,5-7,9-16,20-21,26,28-29,37H,4,8,17-19,33H2,1-2H3.

What are the key properties of N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide?

N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide has a molecular weight of 517.65 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,5-dien-1-yl-5-(4-fluorophenyl)-1-(3-hydroxy-5-oxopentyl)-4-phenyl-2-propan-2-yl-2,3-dihydropyrrole-3-carbohydrazide is sourced from PubChem (CID 143282187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).