N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid

C27H32F3N5O2 — CID 172841840

About N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid

N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 172841840) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 172841840
• Molecular Formula: C27H32F3N5O2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.25
• IUPAC Name: N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1cccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N5.C2HF3O2/c1-18(2)20-7-5-6-19(16-20)17-29-12-14-30(15-13-29)25-24(26-21-10-11-21)27-22-8-3-4-9-23(22)28-25;3-2(4,5)1(6)7/h3-9,16,18,21H,10-15,17H2,1-2H3,(H,26,27);(H,6,7)
• InChIKey: WWWJUOLRWKFRBF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid (CID 172841840) is N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid is CC(C)c1cccc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is WWWJUOLRWKFRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5.C2HF3O2/c1-18(2)20-7-5-6-19(16-20)17-29-12-14-30(15-13-29)25-24(26-21-10-11-21)27-22-8-3-4-9-23(22)28-25;3-2(4,5)1(6)7/h3-9,16,18,21H,10-15,17H2,1-2H3,(H,26,27);(H,6,7).

What are the key properties of N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid?

N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 515.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[4-[(3-propan-2-ylphenyl)methyl]piperazin-1-yl]quinoxalin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172841840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).