(2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C22H26F3N3O4 — CID 171557819

IUPAC(2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26F3N3O4/c23-22(24,25)18-7-4-8-19(26-18)32-17-14-31-16(20(29)21(17)30)13-27-9-11-28(12-10-27)15-5-2-1-3-6-15/h1-8,16-17,20-21,29-30H,9-14H2/t16-,17+,20+,21-/m1/s1
InChIKeyCSTWHUVQAGIIAC-SQBLYHGDSA-N
MW453.46 g/mol
LogP1.79
Rot. Bonds5

About (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557819) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557819
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name(2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H26F3N3O4/c23-22(24,25)18-7-4-8-19(26-18)32-17-14-31-16(20(29)21(17)30)13-27-9-11-28(12-10-27)15-5-2-1-3-6-15/h1-8,16-17,20-21,29-30H,9-14H2/t16-,17+,20+,21-/m1/s1
InChIKeyCSTWHUVQAGIIAC-SQBLYHGDSA-N
XLogP1.79
TPSA78.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methyl-3-phenoxypiperidin-4-ol
CID 110145962
(3S,4S)-4-(3-fluorophenoxy)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-3-ol
CID 110145964
(3S,4S)-3-(3-fluorophenoxy)-1-[(3-fluoro-2-pyridinyl)methyl]-4-methylpiperidin-4-ol
CID 118740170
1,4-Dimethyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine
CID 172434078
1,1,1-Trifluoro-3-[(3-phenoxycyclohexyl)-[[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]propan-2-ol
CID 10276450
1-(2-(6-tert-Butoxypyridin-2-yl)ethyl)-4-(2-fluorophenoxymethyl)piperidin-4-ol
CID 22248250
4-[(S)-(2-fluoro-6-methoxyphenoxy)-(6-methoxy-2-pyridinyl)methyl]morpholine
CID 142685240
6-[1-[3-[2-Methyl-6-(trifluoromethyl)pyridin-4-yl]oxypiperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146286003
6-[1-[4-[[2-(Difluoromethyl)-6-methyl-4-pyridinyl]oxy]piperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287113
6-[1-[4-[2-Methyl-6-(trifluoromethyl)pyridin-4-yl]oxypiperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287165
6-[(1R)-1-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287169
6-[(1S)-1-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]ethyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287215

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557819) is (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is CSTWHUVQAGIIAC-SQBLYHGDSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c23-22(24,25)18-7-4-8-19(26-18)32-17-14-31-16(20(29)21(17)30)13-27-9-11-28(12-10-27)15-5-2-1-3-6-15/h1-8,16-17,20-21,29-30H,9-14H2/t16-,17+,20+,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 453.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[(4-phenylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).