Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

C₂₉H₃₃F₃N₄O₅ — CID 118422199

About Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 118422199) has the molecular formula C₂₉H₃₃F₃N₄O₅ and a molecular weight of 574.60 g/mol. Its IUPAC name is methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
• PubChem CID: 118422199
• Molecular Formula: C₂₉H₃₃F₃N₄O₅
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.24
• IUPAC Name: methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
• SMILES: CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1nc(C)cc(C(=O)OC)n1
• InChI: InChI=1S/C29H33F3N4O5/c1-4-19-11-12-20(36(19)28-33-17(2)15-23(34-28)27(37)38-3)13-14-39-16-22-25(35-41-26(22)18-9-10-18)21-7-5-6-8-24(21)40-29(30,31)32/h5-8,15,18-20H,4,9-14,16H2,1-3H3/t19?,20-/m0/s1
• InChIKey: HUVXWVJEKTYURI-ANYOKISRSA-N
• XLogP: 6.36
• TPSA: 99.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?

The IUPAC name of Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate (CID 118422199) is methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate.

What is the SMILES notation for Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?

The canonical SMILES for Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate is CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1nc(C)cc(C(=O)OC)n1.

What is the InChIKey of Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?

The InChIKey is HUVXWVJEKTYURI-ANYOKISRSA-N. The full InChI is InChI=1S/C29H33F3N4O5/c1-4-19-11-12-20(36(19)28-33-17(2)15-23(34-28)27(37)38-3)13-14-39-16-22-25(35-41-26(22)18-9-10-18)21-7-5-6-8-24(21)40-29(30,31)32/h5-8,15,18-20H,4,9-14,16H2,1-3H3/t19?,20-/m0/s1.

What are the key properties of Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?

Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 574.60 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 118422199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118422199 — identifiers, structure, computed properties (public domain)

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