3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C31H23Cl2F3N4O4 — CID 11707264

About 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11707264) has the molecular formula C31H23Cl2F3N4O4 and a molecular weight of 643.45 g/mol. Its IUPAC name is 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 11707264
• Molecular Formula: C31H23Cl2F3N4O4
• Molecular Weight: 643.45 g/mol
• Exact Mass: 642.10
• IUPAC Name: 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)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-c1cnc2ccc(OC(F)(F)F)cc2c1
• InChI: InChI=1S/C31H23Cl2F3N4O4/c1-17(18-2-4-19(5-3-18)30(43)37-9-8-29(41)42)40-28(15-27(39-40)21-11-23(32)14-24(33)12-21)22-10-20-13-25(44-31(34,35)36)6-7-26(20)38-16-22/h2-7,10-17H,8-9H2,1H3,(H,37,43)(H,41,42)
• InChIKey: LCNSKJNBXWHBPI-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.45
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 11707264) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)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-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)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-c1cnc2ccc(OC(F)(F)F)cc2c1.

What is the InChIKey of 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is LCNSKJNBXWHBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2F3N4O4/c1-17(18-2-4-19(5-3-18)30(43)37-9-8-29(41)42)40-28(15-27(39-40)21-11-23(32)14-24(33)12-21)22-10-20-13-25(44-31(34,35)36)6-7-26(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-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 643.45 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11707264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).