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

C26H29ClFN3O6 — CID 11996374

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

(3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (PubChem CID 11996374) has the molecular formula C26H29ClFN3O6 and a molecular weight of 533.98 g/mol. Its IUPAC name is (3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• PubChem CID: 11996374
• Molecular Formula: C26H29ClFN3O6
• Molecular Weight: 533.98 g/mol
• Exact Mass: 533.17
• IUPAC Name: (3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid
• SMILES: CC(C)c1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C26H29ClFN3O6/c1-15(2)23-24(25(36)29-13-16-3-5-17(27)6-4-16)30-31(19-9-7-18(28)8-10-19)26(23)37-14-21(33)11-20(32)12-22(34)35/h3-10,15,20-21,32-33H,11-14H2,1-2H3,(H,29,36)(H,34,35)/t20-,21+/m1/s1
• InChIKey: ASGGBKLLSUVRRU-RTWAWAEBSA-N
• XLogP: 3.68
• TPSA: 133.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.98
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid (CID 11996374) is (3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid.

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

The canonical SMILES for (3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is CC(C)c1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O.

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

The InChIKey is ASGGBKLLSUVRRU-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H29ClFN3O6/c1-15(2)23-24(25(36)29-13-16-3-5-17(27)6-4-16)30-31(19-9-7-18(28)8-10-19)26(23)37-14-21(33)11-20(32)12-22(34)35/h3-10,15,20-21,32-33H,11-14H2,1-2H3,(H,29,36)(H,34,35)/t20-,21+/m1/s1.

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

(3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid has a molecular weight of 533.98 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-6-[3-[(4-chlorophenyl)methylcarbamoyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazol-5-yl]oxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 11996374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).