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

C30H34Cl2FN3O3 — CID 45361265

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

(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 45361265) has the molecular formula C30H34Cl2FN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 45361265
• Molecular Formula: C30H34Cl2FN3O3
• Molecular Weight: 574.52 g/mol
• Exact Mass: 573.20
• IUPAC Name: (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
• SMILES: OC[C@@H]1O[C@H](CN(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H]1O
• InChI: InChI=1S/C30H34Cl2FN3O3/c31-23-5-1-3-21(15-23)17-34(18-22-4-2-6-24(32)16-22)19-27-29(30(38)28(20-37)39-27)36-13-11-35(12-14-36)26-9-7-25(33)8-10-26/h1-10,15-16,27-30,37-38H,11-14,17-20H2/t27-,28+,29+,30-/m1/s1
• InChIKey: NEBLOKNXXUWCGM-IBHPWDLASA-N
• XLogP: 4.45
• TPSA: 59.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 45361265) is (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is OC[C@@H]1O[C@H](CN(Cc2cccc(Cl)c2)Cc2cccc(Cl)c2)[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is NEBLOKNXXUWCGM-IBHPWDLASA-N. The full InChI is InChI=1S/C30H34Cl2FN3O3/c31-23-5-1-3-21(15-23)17-34(18-22-4-2-6-24(32)16-22)19-27-29(30(38)28(20-37)39-27)36-13-11-35(12-14-36)26-9-7-25(33)8-10-26/h1-10,15-16,27-30,37-38H,11-14,17-20H2/t27-,28+,29+,30-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?

(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 574.52 g/mol, XLogP of 4.45, 9 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[(3-chlorophenyl)methyl]amino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 45361265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).