3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C34H30F3N3O4 — CID 145968045

About 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 145968045) has the molecular formula C34H30F3N3O4 and a molecular weight of 601.60 g/mol. Its IUPAC name is 3-[[4-[1-[5-(6-methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 145968045
• Molecular Formula: C34H30F3N3O4
• Molecular Weight: 601.60 g/mol
• Exact Mass: 601.22
• IUPAC Name: 3-[[4-[1-[5-(6-methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CC1=C(N(N=C1C2=CC(=CC=C2)C(F)(F)F)C(C)C3=CC=C(C=C3)C(=O)NCCC(=O)O)C4=CC5=C(C=C4)C=C(C=C5)OC
• InChI: InChI=1S/C34H30F3N3O4/c1-20-31(26-5-4-6-28(18-26)34(35,36)37)39-40(32(20)27-12-11-25-19-29(44-3)14-13-24(25)17-27)21(2)22-7-9-23(10-8-22)33(43)38-16-15-30(41)42/h4-14,17-19,21H,15-16H2,1-3H3,(H,38,43)(H,41,42)
• InChIKey: QGLGPFRYCJIILK-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 93.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: 974

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 145968045) is 3-[[4-[1-[5-(6-methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC1=C(N(N=C1C2=CC(=CC=C2)C(F)(F)F)C(C)C3=CC=C(C=C3)C(=O)NCCC(=O)O)C4=CC5=C(C=C4)C=C(C=C5)OC.

What is the InChIKey of 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is QGLGPFRYCJIILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O4/c1-20-31(26-5-4-6-28(18-26)34(35,36)37)39-40(32(20)27-12-11-25-19-29(44-3)14-13-24(25)17-27)21(2)22-7-9-23(10-8-22)33(43)38-16-15-30(41)42/h4-14,17-19,21H,15-16H2,1-3H3,(H,38,43)(H,41,42).

What are the key properties of 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 601.60 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[5-(6-Methoxynaphthalen-2-yl)-4-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 145968045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).