3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C31H23Cl2F3N4O3 — CID 11614281

About 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11614281) has the molecular formula C31H23Cl2F3N4O3 and a molecular weight of 627.45 g/mol. Its IUPAC name is 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 11614281
• Molecular Formula: C31H23Cl2F3N4O3
• Molecular Weight: 627.45 g/mol
• Exact Mass: 626.11
• IUPAC Name: 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cnc2cc(C(F)(F)F)ccc2c1
• InChI: InChI=1S/C31H23Cl2F3N4O3/c1-17(18-2-4-19(5-3-18)30(43)37-9-8-29(41)42)40-28(15-27(39-40)21-11-24(32)14-25(33)12-21)22-10-20-6-7-23(31(34,35)36)13-26(20)38-16-22/h2-7,10-17H,8-9H2,1H3,(H,37,43)(H,41,42)
• InChIKey: ACYHTIDCBKEMMM-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.45
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 11614281) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cnc2cc(C(F)(F)F)ccc2c1.

What is the InChIKey of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is ACYHTIDCBKEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F3N4O3/c1-17(18-2-4-19(5-3-18)30(43)37-9-8-29(41)42)40-28(15-27(39-40)21-11-24(32)14-25(33)12-21)22-10-20-6-7-23(31(34,35)36)13-26(20)38-16-22/h2-7,10-17H,8-9H2,1H3,(H,37,43)(H,41,42).

What are the key properties of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 627.45 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11614281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).