N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C26H23F2N3O3 — CID 135138062

About N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 135138062) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 135138062
• Molecular Formula: C26H23F2N3O3
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: O=C(N[C@H](Cc1ccccc1)[C@H](O)CO)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C26H23F2N3O3/c27-18-11-9-17(10-12-18)21-14-23(31-30-21)25-19(7-4-8-20(25)28)26(34)29-22(24(33)15-32)13-16-5-2-1-3-6-16/h1-12,14,22,24,32-33H,13,15H2,(H,29,34)(H,30,31)/t22-,24-/m1/s1
• InChIKey: SLWWEUJKELKBAM-ISKFKSNPSA-N
• XLogP: 3.72
• TPSA: 98.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The IUPAC name of N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 135138062) is N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

What is the SMILES notation for N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The canonical SMILES for N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is O=C(N[C@H](Cc1ccccc1)[C@H](O)CO)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

What is the InChIKey of N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The InChIKey is SLWWEUJKELKBAM-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c27-18-11-9-17(10-12-18)21-14-23(31-30-21)25-19(7-4-8-20(25)28)26(34)29-22(24(33)15-32)13-16-5-2-1-3-6-16/h1-12,14,22,24,32-33H,13,15H2,(H,29,34)(H,30,31)/t22-,24-/m1/s1.

What are the key properties of N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 463.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 135138062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).