(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol

C23H29F3N2O2 — CID 34064800

IUPAC(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C23H29F3N2O2/c1-16-11-17(2)18(3)22(12-16)30-15-21(29)14-27-7-9-28(10-8-27)20-6-4-5-19(13-20)23(24,25)26/h4-6,11-13,21,29H,7-10,14-15H2,1-3H3/t21-/m1/s1
InChIKeyFINWJXUZMCCZPH-OAQYLSRUSA-N
MW422.49 g/mol
LogP4.19
Rot. Bonds6

About (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol

(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol (PubChem CID 34064800) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
PubChem CID34064800
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
SMILESCc1cc(C)c(C)c(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C23H29F3N2O2/c1-16-11-17(2)18(3)22(12-16)30-15-21(29)14-27-7-9-28(10-8-27)20-6-4-5-19(13-20)23(24,25)26/h4-6,11-13,21,29H,7-10,14-15H2,1-3H3/t21-/m1/s1
InChIKeyFINWJXUZMCCZPH-OAQYLSRUSA-N
XLogP4.19
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 1252724
1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18865075
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 15634210
N-[4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]acetamide
CID 18559038
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
1-(2-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18884587
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
1-(1-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18807491
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 34064926
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602
1-(4-tert-butyl-2-methylphenoxy)-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 46557624
1-(1-adamantyloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18592883

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol (CID 34064800) is (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol is Cc1cc(C)c(C)c(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
The InChIKey is FINWJXUZMCCZPH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c1-16-11-17(2)18(3)22(12-16)30-15-21(29)14-27-7-9-28(10-8-27)20-6-4-5-19(13-20)23(24,25)26/h4-6,11-13,21,29H,7-10,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol?
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol has a molecular weight of 422.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 34064800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).