ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate

C28H29F3N2O4 — CID 67072333

About ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate

ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate (PubChem CID 67072333) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate
• PubChem CID: 67072333
• Molecular Formula: C28H29F3N2O4
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.21
• IUPAC Name: ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate
• SMILES: CCOC(=O)C(C)(C)Oc1cccc(CCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c1
• InChI: InChI=1S/C28H29F3N2O4/c1-5-36-26(35)27(3,4)37-22-8-6-7-19(17-22)15-16-32-25(34)23-13-14-24(33-18(23)2)20-9-11-21(12-10-20)28(29,30)31/h6-14,17H,5,15-16H2,1-4H3,(H,32,34)
• InChIKey: SJKVMKUEGBKFIL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate?

The IUPAC name of ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate (CID 67072333) is ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate?

The canonical SMILES for ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1cccc(CCNC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)c1.

What is the InChIKey of ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate?

The InChIKey is SJKVMKUEGBKFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-5-36-26(35)27(3,4)37-22-8-6-7-19(17-22)15-16-32-25(34)23-13-14-24(33-18(23)2)20-9-11-21(12-10-20)28(29,30)31/h6-14,17H,5,15-16H2,1-4H3,(H,32,34).

What are the key properties of ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate?

ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate has a molecular weight of 514.54 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-2-[3-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]phenoxy]propanoate is sourced from PubChem (CID 67072333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).