ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate

C27H28F3N3O6 — CID 175563162

About ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate

ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate (PubChem CID 175563162) has the molecular formula C27H28F3N3O6 and a molecular weight of 547.53 g/mol. Its IUPAC name is ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate
• PubChem CID: 175563162
• Molecular Formula: C27H28F3N3O6
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.19
• IUPAC Name: ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate
• SMILES: CCOC(=O)CC(NC(=O)Nc1c(O)cc(C)n(C)c1=O)c1cc(C)cc(-c2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C27H28F3N3O6/c1-5-38-23(35)14-21(31-26(37)32-24-22(34)11-16(3)33(4)25(24)36)19-10-15(2)9-18(12-19)17-7-6-8-20(13-17)39-27(28,29)30/h6-13,21,34H,5,14H2,1-4H3,(H2,31,32,37)
• InChIKey: IKJDLPHYYHJQIF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate?

The IUPAC name of ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate (CID 175563162) is ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate?

The canonical SMILES for ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate is CCOC(=O)CC(NC(=O)Nc1c(O)cc(C)n(C)c1=O)c1cc(C)cc(-c2cccc(OC(F)(F)F)c2)c1.

What is the InChIKey of ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate?

The InChIKey is IKJDLPHYYHJQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O6/c1-5-38-23(35)14-21(31-26(37)32-24-22(34)11-16(3)33(4)25(24)36)19-10-15(2)9-18(12-19)17-7-6-8-20(13-17)39-27(28,29)30/h6-13,21,34H,5,14H2,1-4H3,(H2,31,32,37).

What are the key properties of ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate?

ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate has a molecular weight of 547.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoate is sourced from PubChem (CID 175563162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).