7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid

C33H33ClF2N2O5 — CID 90690139

About 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid

7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 90690139) has the molecular formula C33H33ClF2N2O5 and a molecular weight of 611.09 g/mol. Its IUPAC name is 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 90690139
• Molecular Formula: C33H33ClF2N2O5
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.20
• IUPAC Name: 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)n1c(CCC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)N(Cl)c1ccccc1
• InChI: InChI=1S/C33H33ClF2N2O5/c1-20(2)37-28(17-16-26(39)18-27(40)19-29(41)42)30(21-8-12-23(35)13-9-21)31(22-10-14-24(36)15-11-22)32(37)33(43)38(34)25-6-4-3-5-7-25/h3-15,20,26-27,39-40H,16-19H2,1-2H3,(H,41,42)
• InChIKey: AXRKDZWCMAUUAS-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 103.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (CID 90690139) is 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is CC(C)n1c(CCC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)N(Cl)c1ccccc1.

What is the InChIKey of 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is AXRKDZWCMAUUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N2O5/c1-20(2)37-28(17-16-26(39)18-27(40)19-29(41)42)30(21-8-12-23(35)13-9-21)31(22-10-14-24(36)15-11-22)32(37)33(43)38(34)25-6-4-3-5-7-25/h3-15,20,26-27,39-40H,16-19H2,1-2H3,(H,41,42).

What are the key properties of 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid?

7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 611.09 g/mol, XLogP of 7.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 90690139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).