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

C22H33Cl2F3N4O5 — CID 146118760

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride (PubChem CID 146118760) has the molecular formula C22H33Cl2F3N4O5 and a molecular weight of 561.43 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride
• PubChem CID: 146118760
• Molecular Formula: C22H33Cl2F3N4O5
• Molecular Weight: 561.43 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1
• InChI: InChI=1S/C22H31F3N4O5.2ClH/c23-22(24,25)15-2-1-3-16(12-15)27-4-6-28(7-5-27)19-17(34-18(14-30)20(19)31)13-26-21(32)29-8-10-33-11-9-29;;/h1-3,12,17-20,30-31H,4-11,13-14H2,(H,26,32);2*1H/t17-,18+,19+,20-;;/m1../s1
• InChIKey: JAEAWCFDLNDKSX-LEJBVRNYSA-N
• XLogP: 1.20
• TPSA: 97.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.43
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride (CID 146118760) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride.

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

The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1.

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

The InChIKey is JAEAWCFDLNDKSX-LEJBVRNYSA-N. The full InChI is InChI=1S/C22H31F3N4O5.2ClH/c23-22(24,25)15-2-1-3-16(12-15)27-4-6-28(7-5-27)19-17(34-18(14-30)20(19)31)13-26-21(32)29-8-10-33-11-9-29;;/h1-3,12,17-20,30-31H,4-11,13-14H2,(H,26,32);2*1H/t17-,18+,19+,20-;;/m1../s1.

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride has a molecular weight of 561.43 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 146118760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).