methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

C25H28F7N5O7 — CID 161015593

About methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161015593) has the molecular formula C25H28F7N5O7 and a molecular weight of 643.51 g/mol. Its IUPAC name is methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161015593
• Molecular Formula: C25H28F7N5O7
• Molecular Weight: 643.51 g/mol
• Exact Mass: 643.19
• IUPAC Name: methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)c1cnc(N2CCN(C(=O)Nc3cc(F)ccc3C)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26FN5O3.2C2HF3O2/c1-13(2)18-12-26(19-11-23-17(10-24-19)20(28)30-4)7-8-27(18)21(29)25-16-9-15(22)6-5-14(16)3;2*3-2(4,5)1(6)7/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,29);2*(H,6,7)
• InChIKey: VCPHTBRJJZSUFU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 162.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 161015593) is methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)c1cnc(N2CCN(C(=O)Nc3cc(F)ccc3C)C(C(C)C)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VCPHTBRJJZSUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3.2C2HF3O2/c1-13(2)18-12-26(19-11-23-17(10-24-19)20(28)30-4)7-8-27(18)21(29)25-16-9-15(22)6-5-14(16)3;2*3-2(4,5)1(6)7/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,29);2*(H,6,7).

What are the key properties of methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?

methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 643.51 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161015593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).