(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol

C25H35F2N3O3 — CID 28961232

IUPAC(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C25H35F2N3O3/c1-28(2)12-13-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-4-8-20(26)9-5-18)15-19-6-10-21(27)11-7-19/h4-11,22-25,31-32H,12-17H2,1-3H3/t22-,23+,24+,25-/m1/s1
InChIKeyWFFKBXNWXUDNKY-WSOYEBOPSA-N
MW463.57 g/mol
LogP1.95
Rot. Bonds11

About (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 28961232) has the molecular formula C25H35F2N3O3 and a molecular weight of 463.57 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID28961232
Molecular FormulaC25H35F2N3O3
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C25H35F2N3O3/c1-28(2)12-13-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-4-8-20(26)9-5-18)15-19-6-10-21(27)11-7-19/h4-11,22-25,31-32H,12-17H2,1-3H3/t22-,23+,24+,25-/m1/s1
InChIKeyWFFKBXNWXUDNKY-WSOYEBOPSA-N
XLogP1.95
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol (CID 28961232) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol is CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is WFFKBXNWXUDNKY-WSOYEBOPSA-N. The full InChI is InChI=1S/C25H35F2N3O3/c1-28(2)12-13-29(3)24-22(33-23(17-31)25(24)32)16-30(14-18-4-8-20(26)9-5-18)15-19-6-10-21(27)11-7-19/h4-11,22-25,31-32H,12-17H2,1-3H3/t22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 463.57 g/mol, XLogP of 1.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 28961232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).