[(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone

C26H31FN2O — CID 124968009

About [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone

[(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 124968009) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
• PubChem CID: 124968009
• Molecular Formula: C26H31FN2O
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.24
• IUPAC Name: [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
• SMILES: CC1=C(C)C[C@H](C(=O)N2CCC(c3ccc(Cc4ccccc4F)cn3)CC2)CC1
• InChI: InChI=1S/C26H31FN2O/c1-18-7-9-23(15-19(18)2)26(30)29-13-11-21(12-14-29)25-10-8-20(17-28-25)16-22-5-3-4-6-24(22)27/h3-6,8,10,17,21,23H,7,9,11-16H2,1-2H3/t23-/m1/s1
• InChIKey: IXQUSIGKEVPWAY-HSZRJFAPSA-N
• XLogP: 5.65
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?

The IUPAC name of [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone (CID 124968009) is [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone.

What is the SMILES notation for [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?

The canonical SMILES for [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone is CC1=C(C)C[C@H](C(=O)N2CCC(c3ccc(Cc4ccccc4F)cn3)CC2)CC1.

What is the InChIKey of [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?

The InChIKey is IXQUSIGKEVPWAY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31FN2O/c1-18-7-9-23(15-19(18)2)26(30)29-13-11-21(12-14-29)25-10-8-20(17-28-25)16-22-5-3-4-6-24(22)27/h3-6,8,10,17,21,23H,7,9,11-16H2,1-2H3/t23-/m1/s1.

What are the key properties of [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?

[(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 406.55 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3,4-dimethylcyclohex-3-en-1-yl]-[4-[5-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124968009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).