2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid

C30H27F3N6O2 — CID 172521446

About 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521446) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 172521446
• Molecular Formula: C30H27F3N6O2
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C#N)nc2c1
• InChI: InChI=1S/C30H27F3N6O2/c1-18-14-23(19(2)35-24-9-4-3-8-22(24)29(40)41)27-25(15-18)36-26(17-34)28(37-27)39-12-10-38(11-13-39)21-7-5-6-20(16-21)30(31,32)33/h3-9,14-16,19,35H,10-13H2,1-2H3,(H,40,41)/t19-/m1/s1
• InChIKey: FYYUNKODLBLOJJ-LJQANCHMSA-N
• XLogP: 6.03
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521446) is 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C#N)nc2c1.

What is the InChIKey of 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is FYYUNKODLBLOJJ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-18-14-23(19(2)35-24-9-4-3-8-22(24)29(40)41)27-25(15-18)36-26(17-34)28(37-27)39-12-10-38(11-13-39)21-7-5-6-20(16-21)30(31,32)33/h3-9,14-16,19,35H,10-13H2,1-2H3,(H,40,41)/t19-/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 560.58 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-cyano-7-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).