(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

C23H35FN2O2 — CID 98095802

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H35FN2O2/c1-22(2)17-8-9-23(3,14-17)21(22)28-16-18(27)15-25-10-12-26(13-11-25)20-7-5-4-6-19(20)24/h4-7,17-18,21,27H,8-16H2,1-3H3/t17-,18+,21+,23-/m0/s1
InChIKeyHTSQZYKYGVUADL-LANGDILFSA-N
MW390.54 g/mol
LogP3.54
Rot. Bonds6

About (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

(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 (PubChem CID 98095802) has the molecular formula C23H35FN2O2 and a molecular weight of 390.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98095802
Molecular FormulaC23H35FN2O2
Molecular Weight390.54 g/mol
Exact Mass390.27
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H35FN2O2/c1-22(2)17-8-9-23(3,14-17)21(22)28-16-18(27)15-25-10-12-26(13-11-25)20-7-5-4-6-19(20)24/h4-7,17-18,21,27H,8-16H2,1-3H3/t17-,18+,21+,23-/m0/s1
InChIKeyHTSQZYKYGVUADL-LANGDILFSA-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

Analyze (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 with MolForge

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Related Compounds

1-(4-phenylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3404650
(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
(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
(2R)-1-(4-benzylpiperidin-1-yl)-3-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98142661
1-(4-benzylpiperidin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3404653
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
(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
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 97287019
1-(1-adamantyloxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 16804888
1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770619
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770538

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of (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?
The InChIKey is HTSQZYKYGVUADL-LANGDILFSA-N. The full InChI is InChI=1S/C23H35FN2O2/c1-22(2)17-8-9-23(3,14-17)21(22)28-16-18(27)15-25-10-12-26(13-11-25)20-7-5-4-6-19(20)24/h4-7,17-18,21,27H,8-16H2,1-3H3/t17-,18+,21+,23-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 98095802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).