1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone

C24H28F3N7OS — CID 134819793

About 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone

1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone (PubChem CID 134819793) has the molecular formula C24H28F3N7OS and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone
• PubChem CID: 134819793
• Molecular Formula: C24H28F3N7OS
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone
• SMILES: CC(C)c1ncn(CC(=O)N2C(C)CNCC2c2sc(C(F)(F)F)cc2-c2cnc(C3CC3)nc2)n1
• InChI: InChI=1S/C24H28F3N7OS/c1-13(2)22-31-12-33(32-22)11-20(35)34-14(3)7-28-10-18(34)21-17(6-19(36-21)24(25,26)27)16-8-29-23(30-9-16)15-4-5-15/h6,8-9,12-15,18,28H,4-5,7,10-11H2,1-3H3
• InChIKey: KICFIKQFPNPRSY-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?

The IUPAC name of 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone (CID 134819793) is 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone.

What is the SMILES notation for 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?

The canonical SMILES for 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone is CC(C)c1ncn(CC(=O)N2C(C)CNCC2c2sc(C(F)(F)F)cc2-c2cnc(C3CC3)nc2)n1.

What is the InChIKey of 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?

The InChIKey is KICFIKQFPNPRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7OS/c1-13(2)22-31-12-33(32-22)11-20(35)34-14(3)7-28-10-18(34)21-17(6-19(36-21)24(25,26)27)16-8-29-23(30-9-16)15-4-5-15/h6,8-9,12-15,18,28H,4-5,7,10-11H2,1-3H3.

What are the key properties of 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone?

1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 519.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(2-cyclopropylpyrimidin-5-yl)-5-(trifluoromethyl)thiophen-2-yl]-6-methylpiperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 134819793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).