methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

C34H33ClF2N2O5 — CID 91433109

About methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 91433109) has the molecular formula C34H33ClF2N2O5 and a molecular weight of 623.10 g/mol. Its IUPAC name is methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 91433109
• Molecular Formula: C34H33ClF2N2O5
• Molecular Weight: 623.10 g/mol
• Exact Mass: 622.20
• IUPAC Name: methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: COC(=O)CC(O)CC(O)C=Cc1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)N(Cl)c2ccccc2)n1C(C)C
• InChI: InChI=1S/C34H33ClF2N2O5/c1-21(2)38-29(18-17-27(40)19-28(41)20-30(42)44-3)31(22-9-13-24(36)14-10-22)32(23-11-15-25(37)16-12-23)33(38)34(43)39(35)26-7-5-4-6-8-26/h4-18,21,27-28,40-41H,19-20H2,1-3H3
• InChIKey: CHNGGFGTEPXSNF-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 92.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.10
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 91433109) is methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)CC(O)CC(O)C=Cc1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)N(Cl)c2ccccc2)n1C(C)C.

What is the InChIKey of methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is CHNGGFGTEPXSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF2N2O5/c1-21(2)38-29(18-17-27(40)19-28(41)20-30(42)44-3)31(22-9-13-24(36)14-10-22)32(23-11-15-25(37)16-12-23)33(38)34(43)39(35)26-7-5-4-6-8-26/h4-18,21,27-28,40-41H,19-20H2,1-3H3.

What are the key properties of methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 623.10 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 91433109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).