methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

C28H31F3N6O6S — CID 67407612

About methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 67407612) has the molecular formula C28H31F3N6O6S and a molecular weight of 636.65 g/mol. Its IUPAC name is methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
• PubChem CID: 67407612
• Molecular Formula: C28H31F3N6O6S
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.20
• IUPAC Name: methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
• SMILES: CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)OC)c(N)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H31F3N6O6S/c1-3-4-18-5-7-19(8-6-18)15-34-26(38)22-17-36(23-16-33-24(25(32)35-23)27(39)42-2)13-14-37(22)44(40,41)21-11-9-20(10-12-21)43-28(29,30)31/h5-12,16,22H,3-4,13-15,17H2,1-2H3,(H2,32,35)(H,34,38)/t22-/m1/s1
• InChIKey: ZZIZXVHYXLZXEZ-JOCHJYFZSA-N
• XLogP: 2.89
• TPSA: 157.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?

The IUPAC name of methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (CID 67407612) is methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

What is the SMILES notation for methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?

The canonical SMILES for methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)OC)c(N)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?

The InChIKey is ZZIZXVHYXLZXEZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31F3N6O6S/c1-3-4-18-5-7-19(8-6-18)15-34-26(38)22-17-36(23-16-33-24(25(32)35-23)27(39)42-2)13-14-37(22)44(40,41)21-11-9-20(10-12-21)43-28(29,30)31/h5-12,16,22H,3-4,13-15,17H2,1-2H3,(H2,32,35)(H,34,38)/t22-/m1/s1.

What are the key properties of methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?

methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 636.65 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 67407612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).