N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide

C23H30FN3O — CID 2432886

About N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide

N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide (PubChem CID 2432886) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
• PubChem CID: 2432886
• Molecular Formula: C23H30FN3O
• Molecular Weight: 383.51 g/mol
• Exact Mass: 383.24
• IUPAC Name: N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
• SMILES: Cc1cc(C(=O)NNC2=CC[C@@H](C(C)(C)C)CC2)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C23H30FN3O/c1-15-14-21(16(2)27(15)20-12-8-18(24)9-13-20)22(28)26-25-19-10-6-17(7-11-19)23(3,4)5/h8-10,12-14,17,25H,6-7,11H2,1-5H3,(H,26,28)/t17-/m1/s1
• InChIKey: AHVWOXPNGORABE-QGZVFWFLSA-N
• XLogP: 5.20
• TPSA: 46.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?

The IUPAC name of N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide (CID 2432886) is N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide.

What is the SMILES notation for N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?

The canonical SMILES for N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide is Cc1cc(C(=O)NNC2=CC[C@@H](C(C)(C)C)CC2)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?

The InChIKey is AHVWOXPNGORABE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-15-14-21(16(2)27(15)20-12-8-18(24)9-13-20)22(28)26-25-19-10-6-17(7-11-19)23(3,4)5/h8-10,12-14,17,25H,6-7,11H2,1-5H3,(H,26,28)/t17-/m1/s1.

What are the key properties of N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?

N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide has a molecular weight of 383.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide is sourced from PubChem (CID 2432886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).