1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea

C22H27F2N5O4 — CID 28962058

About 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea (PubChem CID 28962058) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
• PubChem CID: 28962058
• Molecular Formula: C22H27F2N5O4
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.20
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
• SMILES: O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1F
• InChI: InChI=1S/C22H27F2N5O4/c23-14-4-5-16(15(24)11-14)27-22(32)26-12-17-20(21(31)18(13-30)33-17)29-9-7-28(8-10-29)19-3-1-2-6-25-19/h1-6,11,17-18,20-21,30-31H,7-10,12-13H2,(H2,26,27,32)/t17-,18+,20+,21-/m1/s1
• InChIKey: RXFXUGUDXYOHOT-YXYSEUPNSA-N
• XLogP: 0.79
• TPSA: 110.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea (CID 28962058) is 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1F.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?

The InChIKey is RXFXUGUDXYOHOT-YXYSEUPNSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c23-14-4-5-16(15(24)11-14)27-22(32)26-12-17-20(21(31)18(13-30)33-17)29-9-7-28(8-10-29)19-3-1-2-6-25-19/h1-6,11,17-18,20-21,30-31H,7-10,12-13H2,(H2,26,27,32)/t17-,18+,20+,21-/m1/s1.

What are the key properties of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea has a molecular weight of 463.49 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 28962058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).