3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid

C38H28Cl2F3N3O4 — CID 175125229

About 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid (PubChem CID 175125229) has the molecular formula C38H28Cl2F3N3O4 and a molecular weight of 718.56 g/mol. Its IUPAC name is 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid
• PubChem CID: 175125229
• Molecular Formula: C38H28Cl2F3N3O4
• Molecular Weight: 718.56 g/mol
• Exact Mass: 717.14
• IUPAC Name: 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc2cc(-c3c(C(F)(F)F)c(-c4cc(Cl)cc(Cl)c4)nn3C(c3ccccc3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
• InChI: InChI=1S/C38H28Cl2F3N3O4/c1-50-31-14-13-25-17-27(12-11-26(25)20-31)36-33(38(41,42)43)34(28-18-29(39)21-30(40)19-28)45-46(36)35(22-5-3-2-4-6-22)23-7-9-24(10-8-23)37(49)44-16-15-32(47)48/h2-14,17-21,35H,15-16H2,1H3,(H,44,49)(H,47,48)
• InChIKey: UHAHGMXCQOBQCS-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.56
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid (CID 175125229) is 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid is COc1ccc2cc(-c3c(C(F)(F)F)c(-c4cc(Cl)cc(Cl)c4)nn3C(c3ccccc3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.

What is the InChIKey of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid?

The InChIKey is UHAHGMXCQOBQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2F3N3O4/c1-50-31-14-13-25-17-27(12-11-26(25)20-31)36-33(38(41,42)43)34(28-18-29(39)21-30(40)19-28)45-46(36)35(22-5-3-2-4-6-22)23-7-9-24(10-8-23)37(49)44-16-15-32(47)48/h2-14,17-21,35H,15-16H2,1H3,(H,44,49)(H,47,48).

What are the key properties of 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid?

3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid has a molecular weight of 718.56 g/mol, XLogP of 9.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 175125229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).