4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine

C24H31ClFN3 — CID 138549316

About 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine

4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine (PubChem CID 138549316) has the molecular formula C24H31ClFN3 and a molecular weight of 415.98 g/mol. Its IUPAC name is 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine
• PubChem CID: 138549316
• Molecular Formula: C24H31ClFN3
• Molecular Weight: 415.98 g/mol
• Exact Mass: 415.22
• IUPAC Name: 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine
• SMILES: C=C(C(=C/C)/C=C(\CC)c1cn[nH]c1)N1CCC(F)(C2=C(Cl)C=CC(C)C2)CC1
• InChI: InChI=1S/C24H31ClFN3/c1-5-19(14-20(6-2)21-15-27-28-16-21)18(4)29-11-9-24(26,10-12-29)22-13-17(3)7-8-23(22)25/h5,7-8,14-17H,4,6,9-13H2,1-3H3,(H,27,28)/b19-5+,20-14+
• InChIKey: IHPOYXHAVMPRLX-MWTBHCSBSA-N
• XLogP: 6.56
• TPSA: 31.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.98
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine?

The IUPAC name of 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine (CID 138549316) is 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine.

What is the SMILES notation for 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine?

The canonical SMILES for 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine is C=C(C(=C/C)/C=C(\CC)c1cn[nH]c1)N1CCC(F)(C2=C(Cl)C=CC(C)C2)CC1.

What is the InChIKey of 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine?

The InChIKey is IHPOYXHAVMPRLX-MWTBHCSBSA-N. The full InChI is InChI=1S/C24H31ClFN3/c1-5-19(14-20(6-2)21-15-27-28-16-21)18(4)29-11-9-24(26,10-12-29)22-13-17(3)7-8-23(22)25/h5,7-8,14-17H,4,6,9-13H2,1-3H3,(H,27,28)/b19-5+,20-14+.

What are the key properties of 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine?

4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine has a molecular weight of 415.98 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methylcyclohexa-1,3-dien-1-yl)-1-[(3E,4E)-3-ethylidene-5-(1H-pyrazol-4-yl)hepta-1,4-dien-2-yl]-4-fluoropiperidine is sourced from PubChem (CID 138549316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).