1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol

C23H35FN2O2 — CID 18593485

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C23H35FN2O2/c1-22(2)17-8-9-23(22,3)21(14-17)28-16-20(27)15-25-10-12-26(13-11-25)19-6-4-18(24)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3
InChIKeyPCYLJSIICAVAJD-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.54
Rot. Bonds6

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol (PubChem CID 18593485) has the molecular formula C23H35FN2O2 and a molecular weight of 390.54 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
PubChem CID18593485
Molecular FormulaC23H35FN2O2
Molecular Weight390.54 g/mol
Exact Mass390.27
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C23H35FN2O2/c1-22(2)17-8-9-23(22,3)21(14-17)28-16-20(27)15-25-10-12-26(13-11-25)19-6-4-18(24)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3
InChIKeyPCYLJSIICAVAJD-UHFFFAOYSA-N
XLogP3.54
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol (CID 18593485) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol is CC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3ccc(F)cc3)CC1)C2.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The InChIKey is PCYLJSIICAVAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O2/c1-22(2)17-8-9-23(22,3)21(14-17)28-16-20(27)15-25-10-12-26(13-11-25)19-6-4-18(24)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol has a molecular weight of 390.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol is sourced from PubChem (CID 18593485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).