3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid

C46H52F4N6O9 — CID 165094915

About 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid

3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (PubChem CID 165094915) has the molecular formula C46H52F4N6O9 and a molecular weight of 908.95 g/mol. Its IUPAC name is 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
• PubChem CID: 165094915
• Molecular Formula: C46H52F4N6O9
• Molecular Weight: 908.95 g/mol
• Exact Mass: 908.37
• IUPAC Name: 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
• SMILES: CC1(NC(=O)C(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)c3n2CCCC3)CCOCC1.CC1(NC(=O)C(=O)c2cc(C(=O)O)c3n2CCCC3)CCOCC1.Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H25F2N3O4.C17H22N2O5.C6H5F2N/c1-23(7-10-32-11-8-23)27-22(31)20(29)19-13-15(18-4-2-3-9-28(18)19)21(30)26-14-5-6-16(24)17(25)12-14;1-17(5-8-24-9-6-17)18-15(21)14(20)13-10-11(16(22)23)12-4-2-3-7-19(12)13;7-5-2-1-4(9)3-6(5)8/h5-6,12-13H,2-4,7-11H2,1H3,(H,26,30)(H,27,31);10H,2-9H2,1H3,(H,18,21)(H,22,23);1-3H,9H2
• InChIKey: XIGJEDMLVDFURL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 213.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.95
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

The IUPAC name of 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid (CID 165094915) is 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid.

What is the SMILES notation for 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

The canonical SMILES for 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is CC1(NC(=O)C(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)c3n2CCCC3)CCOCC1.CC1(NC(=O)C(=O)c2cc(C(=O)O)c3n2CCCC3)CCOCC1.Nc1ccc(F)c(F)c1.

What is the InChIKey of 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

The InChIKey is XIGJEDMLVDFURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4.C17H22N2O5.C6H5F2N/c1-23(7-10-32-11-8-23)27-22(31)20(29)19-13-15(18-4-2-3-9-28(18)19)21(30)26-14-5-6-16(24)17(25)12-14;1-17(5-8-24-9-6-17)18-15(21)14(20)13-10-11(16(22)23)12-4-2-3-7-19(12)13;7-5-2-1-4(9)3-6(5)8/h5-6,12-13H,2-4,7-11H2,1H3,(H,26,30)(H,27,31);10H,2-9H2,1H3,(H,18,21)(H,22,23);1-3H,9H2.

What are the key properties of 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid?

3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid has a molecular weight of 908.95 g/mol, XLogP of 6.16, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoroaniline;N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid is sourced from PubChem (CID 165094915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).