3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid

C37H36F3N3O5 — CID 66845875

About 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 66845875) has the molecular formula C37H36F3N3O5 and a molecular weight of 659.71 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid
• PubChem CID: 66845875
• Molecular Formula: C37H36F3N3O5
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.26
• IUPAC Name: 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid
• SMILES: CCCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)cc1-c1ccc2cc(OC)ccc2c1
• InChI: InChI=1S/C37H36F3N3O5/c1-4-5-6-32(23-7-9-24(10-8-23)36(46)41-18-17-35(44)45)43-33(27-12-11-26-20-29(47-2)15-13-25(26)19-27)22-31(42-43)30-21-28(37(38,39)40)14-16-34(30)48-3/h7-16,19-22,32H,4-6,17-18H2,1-3H3,(H,41,46)(H,44,45)/t32-/m0/s1
• InChIKey: QXUIWBVBRZLGSL-YTTGMZPUSA-N
• XLogP: 8.39
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid (CID 66845875) is 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid is CCCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)cc1-c1ccc2cc(OC)ccc2c1.

What is the InChIKey of 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

The InChIKey is QXUIWBVBRZLGSL-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H36F3N3O5/c1-4-5-6-32(23-7-9-24(10-8-23)36(46)41-18-17-35(44)45)43-33(27-12-11-26-20-29(47-2)15-13-25(26)19-27)22-31(42-43)30-21-28(37(38,39)40)14-16-34(30)48-3/h7-16,19-22,32H,4-6,17-18H2,1-3H3,(H,41,46)(H,44,45)/t32-/m0/s1.

What are the key properties of 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid?

3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 659.71 g/mol, XLogP of 8.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1S)-1-[5-(6-methoxynaphthalen-2-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66845875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).