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

C24H35ClF3N2O2- — CID 46863864

IUPAC1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol chloride
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/p-1
InChIKeyRWRPKROYSSIUPF-UHFFFAOYSA-M
MW476.00 g/mol
LogP1.42
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 chloride

1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol chloride (PubChem CID 46863864) has the molecular formula C24H35ClF3N2O2- and a molecular weight of 476.00 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 chloride.

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 chloride
PubChem CID46863864
Molecular FormulaC24H35ClF3N2O2-
Molecular Weight476.00 g/mol
Exact Mass475.23
IUPAC Name1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol chloride
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/p-1
InChIKeyRWRPKROYSSIUPF-UHFFFAOYSA-M
XLogP1.42
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100881075
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124759330
1-(4-phenylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3404650
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827349
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100896822
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98095802
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 16807251
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100815266
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18592883
(2R)-1-(4-methylpiperidin-1-yl)-3-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124893223

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 chloride?
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 chloride (CID 46863864) is 1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol chloride.
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 chloride?
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 chloride 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 chloride?
The InChIKey is RWRPKROYSSIUPF-UHFFFAOYSA-M. 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/p-1.
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 chloride?
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol chloride has a molecular weight of 476.00 g/mol, XLogP of 1.42, 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 chloride is sourced from PubChem (CID 46863864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).