1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate

C30H34F4N2O5 — CID 145115244

About 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate

1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate (PubChem CID 145115244) has the molecular formula C30H34F4N2O5 and a molecular weight of 578.60 g/mol. Its IUPAC name is 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate.

Molecular Properties

• Compound Name: 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
• PubChem CID: 145115244
• Molecular Formula: C30H34F4N2O5
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
• SMILES: CC[C@H](Cc1ccc(C(F)(F)F)cc1)CC(C)OC(=O)CNC(=O)c1nccc(OC)c1O.Cc1ccc(F)cc1
• InChI: InChI=1S/C23H27F3N2O5.C7H7F/c1-4-15(12-16-5-7-17(8-6-16)23(24,25)26)11-14(2)33-19(29)13-28-22(31)20-21(30)18(32-3)9-10-27-20;1-6-2-4-7(8)5-3-6/h5-10,14-15,30H,4,11-13H2,1-3H3,(H,28,31);2-5H,1H3/t14?,15-;/m0./s1
• InChIKey: XVGRHFRDVJYMFS-SCYKNNLXSA-N
• XLogP: 6.27
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate?

The IUPAC name of 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate (CID 145115244) is 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate.

What is the SMILES notation for 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate?

The canonical SMILES for 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate is CC[C@H](Cc1ccc(C(F)(F)F)cc1)CC(C)OC(=O)CNC(=O)c1nccc(OC)c1O.Cc1ccc(F)cc1.

What is the InChIKey of 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate?

The InChIKey is XVGRHFRDVJYMFS-SCYKNNLXSA-N. The full InChI is InChI=1S/C23H27F3N2O5.C7H7F/c1-4-15(12-16-5-7-17(8-6-16)23(24,25)26)11-14(2)33-19(29)13-28-22(31)20-21(30)18(32-3)9-10-27-20;1-6-2-4-7(8)5-3-6/h5-10,14-15,30H,4,11-13H2,1-3H3,(H,28,31);2-5H,1H3/t14?,15-;/m0./s1.

What are the key properties of 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate?

1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate has a molecular weight of 578.60 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate is sourced from PubChem (CID 145115244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).