3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid

C34H34ClF3N2O6 — CID 58505783

About 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid

3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 58505783) has the molecular formula C34H34ClF3N2O6 and a molecular weight of 659.10 g/mol. Its IUPAC name is 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 58505783
• Molecular Formula: C34H34ClF3N2O6
• Molecular Weight: 659.10 g/mol
• Exact Mass: 658.21
• IUPAC Name: 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1c(OCC(F)(F)F)ccnc1COc1ccn2c(C(=O)c3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c2c1
• InChI: InChI=1S/C34H34ClF3N2O6/c1-19-24(39-13-11-26(19)46-18-34(36,37)38)17-45-22-12-14-40-25(15-22)27(30(42)32(2,3)4)23(16-33(5,6)31(43)44)28(40)29(41)20-7-9-21(35)10-8-20/h7-15H,16-18H2,1-6H3,(H,43,44)
• InChIKey: SUTAUHORAGMMBS-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 107.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.10
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (CID 58505783) is 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is Cc1c(OCC(F)(F)F)ccnc1COc1ccn2c(C(=O)c3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c2c1.

What is the InChIKey of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is SUTAUHORAGMMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF3N2O6/c1-19-24(39-13-11-26(19)46-18-34(36,37)38)17-45-22-12-14-40-25(15-22)27(30(42)32(2,3)4)23(16-33(5,6)31(43)44)28(40)29(41)20-7-9-21(35)10-8-20/h7-15H,16-18H2,1-6H3,(H,43,44).

What are the key properties of 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 659.10 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58505783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).