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

C24H36ClF3N2O2 — CID 18593490

IUPAC1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.Cl
InChIInChI=1S/C24H35F3N2O2.ClH/c1-22(2)17-7-8-23(22,3)21(14-17)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-18(13-19)24(25,26)27;/h4-6,13,17,20-21,30H,7-12,14-16H2,1-3H3;1H
InChIKeyDTKSRSPHDYNALG-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.84
Rot. Bonds6

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

1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride (PubChem CID 18593490) 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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
PubChem CID18593490
Molecular FormulaC24H36ClF3N2O2
Molecular Weight477.01 g/mol
Exact Mass476.24
IUPAC Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
SMILESCC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.Cl
InChIInChI=1S/C24H35F3N2O2.ClH/c1-22(2)17-7-8-23(22,3)21(14-17)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-18(13-19)24(25,26)27;/h4-6,13,17,20-21,30H,7-12,14-16H2,1-3H3;1H
InChIKeyDTKSRSPHDYNALG-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride (CID 18593490) is 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-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-[(1,7,7-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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride is CC1(C)C2CCC1(C)C(OCC(O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.Cl.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
The InChIKey is DTKSRSPHDYNALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N2O2.ClH/c1-22(2)17-7-8-23(22,3)21(14-17)31-16-20(30)15-28-9-11-29(12-10-28)19-6-4-5-18(13-19)24(25,26)27;/h4-6,13,17,20-21,30H,7-12,14-16H2,1-3H3;1H.
What are the key properties of 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride?
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,7,7-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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 18593490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).