1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol

C25H34FN3O2 — CID 38031021

About 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol

1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol (PubChem CID 38031021) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol
• PubChem CID: 38031021
• Molecular Formula: C25H34FN3O2
• Molecular Weight: 427.56 g/mol
• Exact Mass: 427.26
• IUPAC Name: 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol
• SMILES: CC1=C[C@@H](CN2CCC(O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1
• InChI: InChI=1S/C25H34FN3O2/c1-16(2)22-13-18(17(3)12-19(22)15-29-10-8-20(30)9-11-29)14-24-27-28-25(31-24)21-6-4-5-7-23(21)26/h4-7,12,16,18-20,22,30H,8-11,13-15H2,1-3H3/t18-,19-,22-/m0/s1
• InChIKey: UPFNCZPGMWEOFK-IPJJNNNSSA-N
• XLogP: 4.73
• TPSA: 62.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol (CID 38031021) is 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol is CC1=C[C@@H](CN2CCC(O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1.

What is the InChIKey of 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol?

The InChIKey is UPFNCZPGMWEOFK-IPJJNNNSSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-16(2)22-13-18(17(3)12-19(22)15-29-10-8-20(30)9-11-29)14-24-27-28-25(31-24)21-6-4-5-7-23(21)26/h4-7,12,16,18-20,22,30H,8-11,13-15H2,1-3H3/t18-,19-,22-/m0/s1.

What are the key properties of 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol?

1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol has a molecular weight of 427.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S,4S,6S)-4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 38031021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).