1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride

C24H36ClF3N2O2 — CID 16807258

IUPAC1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
SMILESCC12CCC(C1)C(C)(C)C2OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C24H35F3N2O2.ClH/c1-22(2)18-7-8-23(3,14-18)21(22)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-17(13-19)24(25,26)27;/h4-6,13,18,20-21,30H,7-12,14-16H2,1-3H3;1H
InChIKeyRWRPKROYSSIUPF-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.84
Rot. Bonds6

About 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride

1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride (PubChem CID 16807258) has the molecular formula C24H36ClF3N2O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
PubChem CID16807258
Molecular FormulaC24H36ClF3N2O2
Molecular Weight477.01 g/mol
Exact Mass476.24
IUPAC Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
SMILESCC12CCC(C1)C(C)(C)C2OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C24H35F3N2O2.ClH/c1-22(2)18-7-8-23(3,14-18)21(22)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-17(13-19)24(25,26)27;/h4-6,13,18,20-21,30H,7-12,14-16H2,1-3H3;1H
InChIKeyRWRPKROYSSIUPF-UHFFFAOYSA-N
XLogP4.84
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 18593490
1-(Adamantan-1-yloxy)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-2-ol hydrochloride
CID 18592882
1-(1-Adamantanyloxy)-3-{4-[m-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propanol
CID 18592883
1-(2-Bornanyloxy)-3-[4-(p-fluorophenyl)-1-piperazinyl]-2-propanol
CID 18593485
3-(Bicyclo[2.2.1]hept-2-ylmethoxy)-1-(4-phenylpiperazinyl)propan-2-ol
CID 43842299
1-(4-phenylpiperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 16832251
1-(4-(3-chlorophenyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 16832259
1-(4-(2-fluorophenyl)piperazin-1-yl)-3-(((2R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 2770521
1-(5-Methyl-2-propan-2-ylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 3296218
1-(4-(3-Chlorophenyl)piperazin-1-yl)-3-((1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 16806990
1-[4-(2-Fluorophenyl)piperazin-1-YL]-3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-YL}oxy)propan-2-OL dihydrochloride
CID 16832257
1-(4-(5-chloro-2-methylphenyl)piperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol hydrochloride
CID 16832261

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride (CID 16807258) is 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride is CC12CCC(C1)C(C)(C)C2OCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The InChIKey is RWRPKROYSSIUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N2O2.ClH/c1-22(2)18-7-8-23(3,14-18)21(22)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-17(13-19)24(25,26)27;/h4-6,13,18,20-21,30H,7-12,14-16H2,1-3H3;1H.
What are the key properties of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride has a molecular weight of 477.01 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 16807258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).