(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C23H33F3N2O2 — CID 98768954

IUPAC(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESO[C@@H](COCC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H33F3N2O2/c24-23(25,26)20-2-1-3-21(14-20)28-9-7-27(8-10-28)15-22(29)16-30-11-6-19-13-17-4-5-18(19)12-17/h1-3,14,17-19,22,29H,4-13,15-16H2/t17-,18-,19-,22+/m0/s1
InChIKeyYCHSJZUFSWFLQA-ZVVDCOBXSA-N
MW426.52 g/mol
LogP4.03
Rot. Bonds8

About (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 98768954) has the molecular formula C23H33F3N2O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID98768954
Molecular FormulaC23H33F3N2O2
Molecular Weight426.52 g/mol
Exact Mass426.25
IUPAC Name(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESO[C@@H](COCC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H33F3N2O2/c24-23(25,26)20-2-1-3-21(14-20)28-9-7-27(8-10-28)15-22(29)16-30-11-6-19-13-17-4-5-18(19)12-17/h1-3,14,17-19,22,29H,4-13,15-16H2/t17-,18-,19-,22+/m0/s1
InChIKeyYCHSJZUFSWFLQA-ZVVDCOBXSA-N
XLogP4.03
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734909
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98184986
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734908
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98310094
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 124853866
(2S)-1-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184980
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734901
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734900
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18865075

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 98768954) is (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is O[C@@H](COCC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is YCHSJZUFSWFLQA-ZVVDCOBXSA-N. The full InChI is InChI=1S/C23H33F3N2O2/c24-23(25,26)20-2-1-3-21(14-20)28-9-7-27(8-10-28)15-22(29)16-30-11-6-19-13-17-4-5-18(19)12-17/h1-3,14,17-19,22,29H,4-13,15-16H2/t17-,18-,19-,22+/m0/s1.
What are the key properties of (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 426.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98768954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).