[(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H31F3N2O6 — CID 121466530

About [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121466530) has the molecular formula C25H31F3N2O6 and a molecular weight of 512.53 g/mol. Its IUPAC name is [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121466530
• Molecular Formula: C25H31F3N2O6
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.21
• IUPAC Name: [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: CCC(CC)[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O
• InChI: InChI=1S/C25H31F3N2O6/c1-6-16(7-2)22(36-18-10-8-17(9-11-18)25(26,27)28)15(4)35-24(33)14(3)30-23(32)20-21(31)19(34-5)12-13-29-20/h8-16,22,31H,6-7H2,1-5H3,(H,30,32)/t14-,15-,22-/m0/s1
• InChIKey: GOXSIBLKFZSCEJ-DFFLPILJSA-N
• XLogP: 4.75
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121466530) is [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is CCC(CC)[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1O.

What is the InChIKey of [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is GOXSIBLKFZSCEJ-DFFLPILJSA-N. The full InChI is InChI=1S/C25H31F3N2O6/c1-6-16(7-2)22(36-18-10-8-17(9-11-18)25(26,27)28)15(4)35-24(33)14(3)30-23(32)20-21(31)19(34-5)12-13-29-20/h8-16,22,31H,6-7H2,1-5H3,(H,30,32)/t14-,15-,22-/m0/s1.

What are the key properties of [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 512.53 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-ethyl-3-[4-(trifluoromethyl)phenoxy]hexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121466530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).