(3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

C27H31F2N3O6 — CID 11997440

About (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid

(3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11997440) has the molecular formula C27H31F2N3O6 and a molecular weight of 531.56 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• PubChem CID: 11997440
• Molecular Formula: C27H31F2N3O6
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.22
• IUPAC Name: (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• SMILES: CC(C)c1c(C(=O)N(C)Cc2cccc(F)c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C27H31F2N3O6/c1-16(2)24-25(26(37)31(3)14-17-5-4-6-19(29)11-17)30-32(20-9-7-18(28)8-10-20)27(24)38-15-22(34)12-21(33)13-23(35)36/h4-11,16,21-22,33-34H,12-15H2,1-3H3,(H,35,36)/t21-,22+/m1/s1
• InChIKey: BNRHLGGVKRLQEG-YADHBBJMSA-N
• XLogP: 3.51
• TPSA: 125.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11997440) is (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

What is the SMILES notation for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)N(C)Cc2cccc(F)c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The InChIKey is BNRHLGGVKRLQEG-YADHBBJMSA-N. The full InChI is InChI=1S/C27H31F2N3O6/c1-16(2)24-25(26(37)31(3)14-17-5-4-6-19(29)11-17)30-32(20-9-7-18(28)8-10-20)27(24)38-15-22(34)12-21(33)13-23(35)36/h4-11,16,21-22,33-34H,12-15H2,1-3H3,(H,35,36)/t21-,22+/m1/s1.

What are the key properties of (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

(3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 531.56 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-6-[1-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11997440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).