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

C28H31F4N3O6 — CID 11995664

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

(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11995664) has the molecular formula C28H31F4N3O6 and a molecular weight of 581.56 g/mol. Its IUPAC name is (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• PubChem CID: 11995664
• Molecular Formula: C28H31F4N3O6
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.21
• IUPAC Name: (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• SMILES: CC(C)c1c(C(=O)N(C)Cc2cccc(C(F)(F)F)c2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C28H31F4N3O6/c1-16(2)24-25(26(40)34(3)14-17-5-4-6-18(11-17)28(30,31)32)33-35(20-9-7-19(29)8-10-20)27(24)41-15-22(37)12-21(36)13-23(38)39/h4-11,16,21-22,36-37H,12-15H2,1-3H3,(H,38,39)/t21-,22+/m1/s1
• InChIKey: SLNMZDOWFGQVRY-YADHBBJMSA-N
• XLogP: 4.39
• TPSA: 125.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	4.39
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-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The IUPAC name of (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11995664) is (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

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

The canonical SMILES for (3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)N(C)Cc2cccc(C(F)(F)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-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid?

The InChIKey is SLNMZDOWFGQVRY-YADHBBJMSA-N. The full InChI is InChI=1S/C28H31F4N3O6/c1-16(2)24-25(26(40)34(3)14-17-5-4-6-18(11-17)28(30,31)32)33-35(20-9-7-19(29)8-10-20)27(24)41-15-22(37)12-21(36)13-23(38)39/h4-11,16,21-22,36-37H,12-15H2,1-3H3,(H,38,39)/t21-,22+/m1/s1.

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

(3R,5S)-6-[1-(4-fluorophenyl)-3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 581.56 g/mol, XLogP of 4.39, 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-[methyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11995664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).