3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide

C27H31F3N6O5S — CID 143561311

About 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide

3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide (PubChem CID 143561311) has the molecular formula C27H31F3N6O5S and a molecular weight of 608.64 g/mol. Its IUPAC name is 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide.

Molecular Properties

• Compound Name: 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide
• PubChem CID: 143561311
• Molecular Formula: C27H31F3N6O5S
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.20
• IUPAC Name: 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide
• SMILES: CC(C)c1ccc(CNC=O)cc1.Nc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cnc1C(=O)O
• InChI: InChI=1S/C16H16F3N5O4S.C11H15NO/c17-16(18,19)10-1-3-11(4-2-10)29(27,28)24-7-5-23(6-8-24)12-9-21-13(15(25)26)14(20)22-12;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h1-4,9H,5-8H2,(H2,20,22)(H,25,26);3-6,8-9H,7H2,1-2H3,(H,12,13)
• InChIKey: MMGNHLURLHCXQP-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 158.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide?

The IUPAC name of 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide (CID 143561311) is 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide.

What is the SMILES notation for 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide?

The canonical SMILES for 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide is CC(C)c1ccc(CNC=O)cc1.Nc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cnc1C(=O)O.

What is the InChIKey of 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide?

The InChIKey is MMGNHLURLHCXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O4S.C11H15NO/c17-16(18,19)10-1-3-11(4-2-10)29(27,28)24-7-5-23(6-8-24)12-9-21-13(15(25)26)14(20)22-12;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h1-4,9H,5-8H2,(H2,20,22)(H,25,26);3-6,8-9H,7H2,1-2H3,(H,12,13).

What are the key properties of 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide?

3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide has a molecular weight of 608.64 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide is sourced from PubChem (CID 143561311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).