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

C21H25F3N4O4 — CID 171558558

IUPAC(2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-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(c2ccccn2)CC1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)16-4-3-6-18(26-16)32-15-13-31-14(19(29)20(15)30)12-27-8-10-28(11-9-27)17-5-1-2-7-25-17/h1-7,14-15,19-20,29-30H,8-13H2/t14-,15+,19+,20-/m1/s1
InChIKeyWQOQDSLJAKNFLD-VVVONTASSA-N
MW454.45 g/mol
LogP1.19
Rot. Bonds5

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

(2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171558558) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171558558
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name(2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-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(c2ccccn2)CC1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)16-4-3-6-18(26-16)32-15-13-31-14(19(29)20(15)30)12-27-8-10-28(11-9-27)17-5-1-2-7-25-17/h1-7,14-15,19-20,29-30H,8-13H2/t14-,15+,19+,20-/m1/s1
InChIKeyWQOQDSLJAKNFLD-VVVONTASSA-N
XLogP1.19
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 6603670
1-[2-[4-(2-Pyridinylamino)phenoxy]-3-pyridinyl]-4-piperidinol
CID 46831206
1-[2-[4-(2-Pyridinylamino)phenoxy]-3-pyridinyl]-3-piperidinol
CID 46831505
1-(4-Fluorophenoxy)-4-[4-(2-pyridinyl)-1-piperazinyl]-2-butanol dihydrochloride
CID 14422884
1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol
CID 2997626
1-(4-Methoxyphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol
CID 2882674
1-[4-(2-Fluoroethoxy)phenoxy]-3-[4-(3-pyridin-2-yl-2-pyridinyl)piperazin-1-yl]propan-2-ol
CID 71474463
1-Phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
CID 2809867
1-(4-Ethoxyphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-2-ol
CID 42884056
6-[4-[2-(4-fluorophenoxy)ethyl]morpholin-2-yl]-N-pyridin-2-ylpyridin-3-amine
CID 155902489
Propan-2-yl 4-[[5-fluoro-2-[[6-(2-hydroxyethoxy)-2-methyl-3-pyridinyl]amino]-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 11662963
1-Phenoxy-4-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol
CID 13120480

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171558558) is (2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-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(c2ccccn2)CC1.
What is the InChIKey of (2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is WQOQDSLJAKNFLD-VVVONTASSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c22-21(23,24)16-4-3-6-18(26-16)32-15-13-31-14(19(29)20(15)30)12-27-8-10-28(11-9-27)17-5-1-2-7-25-17/h1-7,14-15,19-20,29-30H,8-13H2/t14-,15+,19+,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 454.45 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171558558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).