(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C31H38FN3O5 — CID 23648008

About (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 23648008) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 23648008
• Molecular Formula: C31H38FN3O5
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)N2CCC[C@H](c3ccccc3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C31H38FN3O5/c1-20(2)29-27(15-14-25(36)17-26(37)18-28(38)39)35(24-12-10-23(32)11-13-24)33-30(29)31(40)34-16-6-9-22(19-34)21-7-4-3-5-8-21/h3-5,7-8,10-13,20,22,25-26,36-37H,6,9,14-19H2,1-2H3,(H,38,39)/t22-,25+,26+/m0/s1
• InChIKey: YLAVHPQPEFUCRY-HDYLNDSGSA-N
• XLogP: 4.67
• TPSA: 115.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 23648008) is (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)N2CCC[C@H](c3ccccc3)C2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is YLAVHPQPEFUCRY-HDYLNDSGSA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-20(2)29-27(15-14-25(36)17-26(37)18-28(38)39)35(24-12-10-23(32)11-13-24)33-30(29)31(40)34-16-6-9-22(19-34)21-7-4-3-5-8-21/h3-5,7-8,10-13,20,22,25-26,36-37H,6,9,14-19H2,1-2H3,(H,38,39)/t22-,25+,26+/m0/s1.

What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 551.66 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-5-[(3R)-3-phenylpiperidine-1-carbonyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 23648008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).