(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol

C26H34F2N2O3 — CID 56774392

IUPAC(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
SMILESCC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34F2N2O3/c1-18-10-12-30(13-11-18)25-23(33-24(17-31)26(25)32)16-29(14-19-2-6-21(27)7-3-19)15-20-4-8-22(28)9-5-20/h2-9,18,23-26,31-32H,10-17H2,1H3/t23-,24+,25+,26-/m1/s1
InChIKeyFIWCUDWIKSXNDB-KEVKATSASA-N
MW460.57 g/mol
LogP3.19
Rot. Bonds8

About (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol (PubChem CID 56774392) has the molecular formula C26H34F2N2O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
PubChem CID56774392
Molecular FormulaC26H34F2N2O3
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
SMILESCC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34F2N2O3/c1-18-10-12-30(13-11-18)25-23(33-24(17-31)26(25)32)16-29(14-19-2-6-21(27)7-3-19)15-20-4-8-22(28)9-5-20/h2-9,18,23-26,31-32H,10-17H2,1H3/t23-,24+,25+,26-/m1/s1
InChIKeyFIWCUDWIKSXNDB-KEVKATSASA-N
XLogP3.19
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol (CID 56774392) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol is CC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol?
The InChIKey is FIWCUDWIKSXNDB-KEVKATSASA-N. The full InChI is InChI=1S/C26H34F2N2O3/c1-18-10-12-30(13-11-18)25-23(33-24(17-31)26(25)32)16-29(14-19-2-6-21(27)7-3-19)15-20-4-8-22(28)9-5-20/h2-9,18,23-26,31-32H,10-17H2,1H3/t23-,24+,25+,26-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol has a molecular weight of 460.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol is sourced from PubChem (CID 56774392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).