ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate

C28H29F3N4O4 — CID 162585409

About ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate

ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 162585409) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 162585409
• Molecular Formula: C28H29F3N4O4
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.21
• IUPAC Name: ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CCOC(=O)N1CC[C@]2(C[C@@H]2CC(C)c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1
• InChI: InChI=1S/C28H29F3N4O4/c1-3-38-26(37)35-12-11-27(16-35)14-19(27)13-17(2)21-10-9-20(15-32-21)33-24(36)22-23(28(29,30)31)39-25(34-22)18-7-5-4-6-8-18/h4-10,15,17,19H,3,11-14,16H2,1-2H3,(H,33,36)/t17?,19-,27-/m0/s1
• InChIKey: YJNMBIGFJVKCIL-UOWRBTJQSA-N
• XLogP: 6.37
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 162585409) is ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate is CCOC(=O)N1CC[C@]2(C[C@@H]2CC(C)c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1.

What is the InChIKey of ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is YJNMBIGFJVKCIL-UOWRBTJQSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-3-38-26(37)35-12-11-27(16-35)14-19(27)13-17(2)21-10-9-20(15-32-21)33-24(36)22-23(28(29,30)31)39-25(34-22)18-7-5-4-6-8-18/h4-10,15,17,19H,3,11-14,16H2,1-2H3,(H,33,36)/t17?,19-,27-/m0/s1.

What are the key properties of ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate?

ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 542.56 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-2-[2-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]-2-pyridinyl]propyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 162585409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).