Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C₆₄H₇₁F₆N₉O₉ — CID 159039580

About Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 159039580) has the molecular formula C₆₄H₇₁F₆N₉O₉ and a molecular weight of 1224.31 g/mol. Its IUPAC name is bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 159039580
• Molecular Formula: C₆₄H₇₁F₆N₉O₉
• Molecular Weight: 1224.31 g/mol
• Exact Mass: 1223.53
• IUPAC Name: bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C(F)(F)F)n3c2CCCC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C)n3c2CCCC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C)n3c2CCCC3)ccc1F
• InChI: InChI=1S/C22H23F4N3O3.2C21H24FN3O3/c1-12-10-13(7-8-15(12)23)27-19(31)14-11-17(29-9-5-4-6-16(14)29)18(30)20(32)28-21(2,3)22(24,25)26;2*1-12(2)23-21(28)19(26)18-11-15(17-6-4-5-9-25(17)18)20(27)24-14-7-8-16(22)13(3)10-14/h7-8,10-11H,4-6,9H2,1-3H3,(H,27,31)(H,28,32);2*7-8,10-12H,4-6,9H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: JVWQOCDXYFHVHQ-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 240.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.31
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The IUPAC name of Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 159039580) is bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

What is the SMILES notation for Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The canonical SMILES for Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C(F)(F)F)n3c2CCCC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C)n3c2CCCC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C)n3c2CCCC3)ccc1F.

What is the InChIKey of Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The InChIKey is JVWQOCDXYFHVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O3.2C21H24FN3O3/c1-12-10-13(7-8-15(12)23)27-19(31)14-11-17(29-9-5-4-6-16(14)29)18(30)20(32)28-21(2,3)22(24,25)26;2*1-12(2)23-21(28)19(26)18-11-15(17-6-4-5-9-25(17)18)20(27)24-14-7-8-16(22)13(3)10-14/h7-8,10-11H,4-6,9H2,1-3H3,(H,27,31)(H,28,32);2*7-8,10-12H,4-6,9H2,1-3H3,(H,23,28)(H,24,27).

What are the key properties of Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?

Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 1224.31 g/mol, XLogP of 10.63, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide);N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 159039580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159039580 — identifiers, structure, computed properties (public domain)

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