(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C24H37FN2O2 — CID 98587935

About (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 98587935) has the molecular formula C24H37FN2O2 and a molecular weight of 404.57 g/mol. Its IUPAC name is (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
• PubChem CID: 98587935
• Molecular Formula: C24H37FN2O2
• Molecular Weight: 404.57 g/mol
• Exact Mass: 404.28
• IUPAC Name: (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
• SMILES: CC1(C)[C@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)CN1CCN(c3ccc(F)cc3)CC1)C2
• InChI: InChI=1S/C24H37FN2O2/c1-23(2)18-8-10-24(23,3)22(16-18)29-15-9-21(28)17-26-11-13-27(14-12-26)20-6-4-19(25)5-7-20/h4-7,18,21-22,28H,8-17H2,1-3H3/t18-,21-,22+,24-/m0/s1
• InChIKey: QCGIJUQOHNQJLX-IVDSKFSHSA-N
• XLogP: 3.93
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?

The IUPAC name of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (CID 98587935) is (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

What is the SMILES notation for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?

The canonical SMILES for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)CN1CCN(c3ccc(F)cc3)CC1)C2.

What is the InChIKey of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?

The InChIKey is QCGIJUQOHNQJLX-IVDSKFSHSA-N. The full InChI is InChI=1S/C24H37FN2O2/c1-23(2)18-8-10-24(23,3)22(16-18)29-15-9-21(28)17-26-11-13-27(14-12-26)20-6-4-19(25)5-7-20/h4-7,18,21-22,28H,8-17H2,1-3H3/t18-,21-,22+,24-/m0/s1.

What are the key properties of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?

(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 404.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 98587935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).