1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol

C22H35FN2O2 — CID 2891703

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
SMILESCC1CC(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2O2/c1-17-12-21(14-22(2,3)13-17)27-16-20(26)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,26H,8-16H2,1-3H3
InChIKeySKTOVRLIDRMZIZ-UHFFFAOYSA-N
MW378.53 g/mol
LogP3.54
Rot. Bonds6

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol (PubChem CID 2891703) has the molecular formula C22H35FN2O2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
PubChem CID2891703
Molecular FormulaC22H35FN2O2
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
SMILESCC1CC(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2O2/c1-17-12-21(14-22(2,3)13-17)27-16-20(26)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,26H,8-16H2,1-3H3
InChIKeySKTOVRLIDRMZIZ-UHFFFAOYSA-N
XLogP3.54
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
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-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol (CID 2891703) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol is CC1CC(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol?
The InChIKey is SKTOVRLIDRMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN2O2/c1-17-12-21(14-22(2,3)13-17)27-16-20(26)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,26H,8-16H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol has a molecular weight of 378.53 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-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 2891703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).