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

C25H27F6N3O4 — CID 45361284

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 45361284) has the molecular formula C25H27F6N3O4 and a molecular weight of 547.50 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]-4-(trifluoromethyl)benzamide.

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]-4-(trifluoromethyl)benzamide
• PubChem CID: 45361284
• Molecular Formula: C25H27F6N3O4
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H27F6N3O4/c26-24(27,28)16-6-4-15(5-7-16)23(37)32-13-19-21(22(36)20(14-35)38-19)34-10-8-33(9-11-34)18-3-1-2-17(12-18)25(29,30)31/h1-7,12,19-22,35-36H,8-11,13-14H2,(H,32,37)/t19-,20+,21+,22-/m1/s1
• InChIKey: OASGLDNIMBEMQR-CLAROIROSA-N
• XLogP: 2.77
• TPSA: 85.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-4-(trifluoromethyl)benzamide?

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]-4-(trifluoromethyl)benzamide (CID 45361284) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

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]-4-(trifluoromethyl)benzamide?

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]-4-(trifluoromethyl)benzamide is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(C(F)(F)F)cc1.

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]-4-(trifluoromethyl)benzamide?

The InChIKey is OASGLDNIMBEMQR-CLAROIROSA-N. The full InChI is InChI=1S/C25H27F6N3O4/c26-24(27,28)16-6-4-15(5-7-16)23(37)32-13-19-21(22(36)20(14-35)38-19)34-10-8-33(9-11-34)18-3-1-2-17(12-18)25(29,30)31/h1-7,12,19-22,35-36H,8-11,13-14H2,(H,32,37)/t19-,20+,21+,22-/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]-4-(trifluoromethyl)benzamide?

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 547.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 45361284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).