(2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate

C30H38F3N3O6S — CID 87217161

About (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate

(2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (PubChem CID 87217161) has the molecular formula C30H38F3N3O6S and a molecular weight of 625.71 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
• PubChem CID: 87217161
• Molecular Formula: C30H38F3N3O6S
• Molecular Weight: 625.71 g/mol
• Exact Mass: 625.24
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(CCc4cccc(CCOCCC(=O)OC(=O)C(F)(F)F)c4)CC3)C2)cs1
• InChI: InChI=1S/C30H38F3N3O6S/c1-21(2)26-34-24(19-43-26)27(38)36-14-17-41-29(20-36)9-12-35(13-10-29)11-6-22-4-3-5-23(18-22)7-15-40-16-8-25(37)42-28(39)30(31,32)33/h3-5,18-19,21H,6-17,20H2,1-2H3
• InChIKey: OLSYCOIKQZYKAN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (CID 87217161) is (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is CC(C)c1nc(C(=O)N2CCOC3(CCN(CCc4cccc(CCOCCC(=O)OC(=O)C(F)(F)F)c4)CC3)C2)cs1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

The InChIKey is OLSYCOIKQZYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O6S/c1-21(2)26-34-24(19-43-26)27(38)36-14-17-41-29(20-36)9-12-35(13-10-29)11-6-22-4-3-5-23(18-22)7-15-40-16-8-25(37)42-28(39)30(31,32)33/h3-5,18-19,21H,6-17,20H2,1-2H3.

What are the key properties of (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?

(2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate has a molecular weight of 625.71 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[2-[3-[2-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 87217161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).