3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid

C25H27ClF3N5O3 — CID 172719877

About 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid

3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 172719877) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 172719877
• Molecular Formula: C25H27ClF3N5O3
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.18
• IUPAC Name: 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26ClN5O.C2HF3O2/c1-30-21-9-6-16(14-18(21)24)15-28-10-12-29(13-11-28)23-22(25-17-7-8-17)26-19-4-2-3-5-20(19)27-23;3-2(4,5)1(6)7/h2-6,9,14,17H,7-8,10-13,15H2,1H3,(H,25,26);(H,6,7)
• InChIKey: GJACAOPQXAXHHI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid (CID 172719877) is 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is GJACAOPQXAXHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O.C2HF3O2/c1-30-21-9-6-16(14-18(21)24)15-28-10-12-29(13-11-28)23-22(25-17-7-8-17)26-19-4-2-3-5-20(19)27-23;3-2(4,5)1(6)7/h2-6,9,14,17H,7-8,10-13,15H2,1H3,(H,25,26);(H,6,7).

What are the key properties of 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid?

3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 537.97 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-cyclopropylquinoxalin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172719877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).