1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride

C25H33Cl2F3N4O5 — CID 146118779

About 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride (PubChem CID 146118779) has the molecular formula C25H33Cl2F3N4O5 and a molecular weight of 597.46 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
• PubChem CID: 146118779
• Molecular Formula: C25H33Cl2F3N4O5
• Molecular Weight: 597.46 g/mol
• Exact Mass: 596.18
• IUPAC Name: 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
• SMILES: COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.Cl.Cl
• InChI: InChI=1S/C25H31F3N4O5.2ClH/c1-36-19-7-3-5-17(13-19)30-24(35)29-14-20-22(23(34)21(15-33)37-20)32-10-8-31(9-11-32)18-6-2-4-16(12-18)25(26,27)28;;/h2-7,12-13,20-23,33-34H,8-11,14-15H2,1H3,(H2,29,30,35);2*1H/t20-,21+,22+,23-;;/m1../s1
• InChIKey: GFXPQFGTELFLEY-DBDOAICQSA-N
• XLogP: 2.99
• TPSA: 106.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.46
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride?

The IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride (CID 146118779) is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride.

What is the SMILES notation for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride?

The canonical SMILES for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride is COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.Cl.Cl.

What is the InChIKey of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride?

The InChIKey is GFXPQFGTELFLEY-DBDOAICQSA-N. The full InChI is InChI=1S/C25H31F3N4O5.2ClH/c1-36-19-7-3-5-17(13-19)30-24(35)29-14-20-22(23(34)21(15-33)37-20)32-10-8-31(9-11-32)18-6-2-4-16(12-18)25(26,27)28;;/h2-7,12-13,20-23,33-34H,8-11,14-15H2,1H3,(H2,29,30,35);2*1H/t20-,21+,22+,23-;;/m1../s1.

What are the key properties of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride?

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride has a molecular weight of 597.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride is sourced from PubChem (CID 146118779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).