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

C30H31ClF3N5O3 — CID 172772216

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

3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 172772216) has the molecular formula C30H31ClF3N5O3 and a molecular weight of 602.06 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 172772216
• Molecular Formula: C30H31ClF3N5O3
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.21
• IUPAC Name: 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)Oc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30ClN5O.C2HF3O2/c1-20(2)35-24-12-10-23(11-13-24)30-27-28(32-26-9-4-3-8-25(26)31-27)34-16-14-33(15-17-34)19-21-6-5-7-22(29)18-21;3-2(4,5)1(6)7/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,31);(H,6,7)
• InChIKey: NCOQHZPGRWNWHB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid (CID 172772216) is 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(Nc2nc3ccccc3nc2N2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is NCOQHZPGRWNWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O.C2HF3O2/c1-20(2)35-24-12-10-23(11-13-24)30-27-28(32-26-9-4-3-8-25(26)31-27)34-16-14-33(15-17-34)19-21-6-5-7-22(29)18-21;3-2(4,5)1(6)7/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,31);(H,6,7).

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

3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 602.06 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)quinoxalin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172772216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).