2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C23H23F3N8O3S2 — CID 66887663

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 66887663) has the molecular formula C23H23F3N8O3S2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 66887663
• Molecular Formula: C23H23F3N8O3S2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.13
• IUPAC Name: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CS(=O)(=O)c3nnnn3-c3ccccc3)cs2)CC1
• InChI: InChI=1S/C23H23F3N8O3S2/c1-15-11-19(23(24,25)26)29-33(15)12-20(35)32-9-7-16(8-10-32)21-27-17(13-38-21)14-39(36,37)22-28-30-31-34(22)18-5-3-2-4-6-18/h2-6,11,13,16H,7-10,12,14H2,1H3
• InChIKey: QOWPPKVEWGXLEO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 128.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 66887663) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CS(=O)(=O)c3nnnn3-c3ccccc3)cs2)CC1.

What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is QOWPPKVEWGXLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O3S2/c1-15-11-19(23(24,25)26)29-33(15)12-20(35)32-9-7-16(8-10-32)21-27-17(13-38-21)14-39(36,37)22-28-30-31-34(22)18-5-3-2-4-6-18/h2-6,11,13,16H,7-10,12,14H2,1H3.

What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 580.62 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66887663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).