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

C29H32F3N5O5S — CID 67409696

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

methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 67409696) has the molecular formula C29H32F3N5O5S and a molecular weight of 619.67 g/mol. Its IUPAC name is methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 67409696
• Molecular Formula: C29H32F3N5O5S
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.21
• IUPAC Name: methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)C)cc3)C2)nc1C
• InChI: InChI=1S/C29H32F3N5O5S/c1-18(2)21-7-5-20(6-8-21)15-33-26(38)25-17-36(28-34-16-24(19(3)35-28)27(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,33,38)
• InChIKey: MTUFORDNNIUPIO-UHFFFAOYSA-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 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate (CID 67409696) is methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)C)cc3)C2)nc1C.

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

The InChIKey is MTUFORDNNIUPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O5S/c1-18(2)21-7-5-20(6-8-21)15-33-26(38)25-17-36(28-34-16-24(19(3)35-28)27(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,33,38).

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

methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-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 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 67409696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).