4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid

C23H29F3N4O4 — CID 171557157

About 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid

4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid (PubChem CID 171557157) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid
• PubChem CID: 171557157
• Molecular Formula: C23H29F3N4O4
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.21
• IUPAC Name: 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid
• SMILES: CCC1(C)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@H](CNCCc2ccc(C(=O)O)cc2)[C@@H]1O
• InChI: InChI=1S/C23H29F3N4O4/c1-3-22(2)18(30-19-12-28-11-17(29-19)23(24,25)26)13-34-16(20(22)31)10-27-9-8-14-4-6-15(7-5-14)21(32)33/h4-7,11-12,16,18,20,27,31H,3,8-10,13H2,1-2H3,(H,29,30)(H,32,33)/t16-,18+,20+,22?/m1/s1
• InChIKey: KYOWYWUVAMUHIC-RXRYNUAKSA-N
• XLogP: 2.98
• TPSA: 116.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid?

The IUPAC name of 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid (CID 171557157) is 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid is CCC1(C)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@H](CNCCc2ccc(C(=O)O)cc2)[C@@H]1O.

What is the InChIKey of 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid?

The InChIKey is KYOWYWUVAMUHIC-RXRYNUAKSA-N. The full InChI is InChI=1S/C23H29F3N4O4/c1-3-22(2)18(30-19-12-28-11-17(29-19)23(24,25)26)13-34-16(20(22)31)10-27-9-8-14-4-6-15(7-5-14)21(32)33/h4-7,11-12,16,18,20,27,31H,3,8-10,13H2,1-2H3,(H,29,30)(H,32,33)/t16-,18+,20+,22?/m1/s1.

What are the key properties of 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid?

4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid has a molecular weight of 482.50 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid is sourced from PubChem (CID 171557157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).