methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

C29H32F3N5O5S — CID 67409914

About methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 67409914) has the molecular formula C29H32F3N5O5S and a molecular weight of 619.67 g/mol. Its IUPAC name is methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
• PubChem CID: 67409914
• Molecular Formula: C29H32F3N5O5S
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.21
• IUPAC Name: methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)c(C)n1
• InChI: InChI=1S/C29H32F3N5O5S/c1-18(2)21-7-5-20(6-8-21)15-34-27(38)25-17-36(26-19(3)35-24(16-33-26)28(39)42-4)13-14-37(25)43(40,41)23-11-9-22(10-12-23)29(30,31)32/h5-12,16,18,25H,13-15,17H2,1-4H3,(H,34,38)/t25-/m1/s1
• InChIKey: GBCVHROBFVJNPI-RUZDIDTESA-N
• XLogP: 3.91
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?

The IUPAC name of methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (CID 67409914) is methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

What is the SMILES notation for methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?

The canonical SMILES for methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)c(C)n1.

What is the InChIKey of methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?

The InChIKey is GBCVHROBFVJNPI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32F3N5O5S/c1-18(2)21-7-5-20(6-8-21)15-34-27(38)25-17-36(26-19(3)35-24(16-33-26)28(39)42-4)13-14-37(25)43(40,41)23-11-9-22(10-12-23)29(30,31)32/h5-12,16,18,25H,13-15,17H2,1-4H3,(H,34,38)/t25-/m1/s1.

What are the key properties of methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?

methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 619.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-methyl-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 67409914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).