methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

C36H36F4N2O5 — CID 90805036

About methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 90805036) has the molecular formula C36H36F4N2O5 and a molecular weight of 652.69 g/mol. Its IUPAC name is methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 90805036
• Molecular Formula: C36H36F4N2O5
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.26
• IUPAC Name: methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: COC(=O)C[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NCc2cccc(C(F)(F)F)c2)n1C(C)C
• InChI: InChI=1S/C36H36F4N2O5/c1-22(2)42-30(17-16-28(43)19-29(44)20-31(45)47-3)32(25-12-14-27(37)15-13-25)33(24-9-5-4-6-10-24)34(42)35(46)41-21-23-8-7-11-26(18-23)36(38,39)40/h4-18,22,28-29,43-44H,19-21H2,1-3H3,(H,41,46)/t28-,29-/m1/s1
• InChIKey: PFHNMHPLCKEEOJ-FQLXRVMXSA-N
• XLogP: 7.18
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 90805036) is methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)C[C@H](O)C[C@H](O)C=Cc1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NCc2cccc(C(F)(F)F)c2)n1C(C)C.

What is the InChIKey of methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is PFHNMHPLCKEEOJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H36F4N2O5/c1-22(2)42-30(17-16-28(43)19-29(44)20-31(45)47-3)32(25-12-14-27(37)15-13-25)33(24-9-5-4-6-10-24)34(42)35(46)41-21-23-8-7-11-26(18-23)36(38,39)40/h4-18,22,28-29,43-44H,19-21H2,1-3H3,(H,41,46)/t28-,29-/m1/s1.

What are the key properties of methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 652.69 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 90805036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).