(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid

C35H36F4N2O7 — CID 75204412

About (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 75204412) has the molecular formula C35H36F4N2O7 and a molecular weight of 672.67 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 75204412
• Molecular Formula: C35H36F4N2O7
• Molecular Weight: 672.67 g/mol
• Exact Mass: 672.25
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H35FN2O5.C2HF3O2/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;3-2(4,5)1(6)7/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);(H,6,7)/t26-,27-;/m1./s1
• InChIKey: WLFGKALBHCLXIQ-CNZCJKERSA-N
• XLogP: 6.95
• TPSA: 149.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.67
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid (CID 75204412) is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WLFGKALBHCLXIQ-CNZCJKERSA-N. The full InChI is InChI=1S/C33H35FN2O5.C2HF3O2/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;3-2(4,5)1(6)7/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);(H,6,7)/t26-,27-;/m1./s1.

What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid?

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 672.67 g/mol, XLogP of 6.95, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 75204412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).