(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol

C23H26F6N2O2 — CID 2328997

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
SMILESO[C@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H26F6N2O2/c24-22(25,26)21(23(27,28)29)33-16-19(32)15-30-11-13-31(14-12-30)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-21,32H,11-16H2/t19-/m0/s1
InChIKeyOJVCHMUFIOZZTC-IBGZPJMESA-N
MW476.46 g/mol
LogP4.26
Rot. Bonds8

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol (PubChem CID 2328997) has the molecular formula C23H26F6N2O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
PubChem CID2328997
Molecular FormulaC23H26F6N2O2
Molecular Weight476.46 g/mol
Exact Mass476.19
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
SMILESO[C@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H26F6N2O2/c24-22(25,26)21(23(27,28)29)33-16-19(32)15-30-11-13-31(14-12-30)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-21,32H,11-16H2/t19-/m0/s1
InChIKeyOJVCHMUFIOZZTC-IBGZPJMESA-N
XLogP4.26
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(4-benzhydrylpiperazin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 6975605
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate
CID 99687826
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol
CID 3403019
(2R)-1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 7746132
1-benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-2-ol
CID 4224882
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol (CID 2328997) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol is O[C@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol?
The InChIKey is OJVCHMUFIOZZTC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26F6N2O2/c24-22(25,26)21(23(27,28)29)33-16-19(32)15-30-11-13-31(14-12-30)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-21,32H,11-16H2/t19-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol has a molecular weight of 476.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 2328997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).