2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C24H23F4N5O3S — CID 66584687

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 66584687) has the molecular formula C24H23F4N5O3S and a molecular weight of 537.54 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 66584687
• Molecular Formula: C24H23F4N5O3S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.15
• IUPAC Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(Cn1nc(C(F)F)cc1C(F)F)N1CCC(c2nc(C3=NOC(c4ccccc4O)C3)cs2)CC1
• InChI: InChI=1S/C24H23F4N5O3S/c25-22(26)16-9-18(23(27)28)33(30-16)11-21(35)32-7-5-13(6-8-32)24-29-17(12-37-24)15-10-20(36-31-15)14-3-1-2-4-19(14)34/h1-4,9,12-13,20,22-23,34H,5-8,10-11H2
• InChIKey: CXFWZUMMMNTZHY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 66584687) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cn1nc(C(F)F)cc1C(F)F)N1CCC(c2nc(C3=NOC(c4ccccc4O)C3)cs2)CC1.

What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is CXFWZUMMMNTZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O3S/c25-22(26)16-9-18(23(27)28)33(30-16)11-21(35)32-7-5-13(6-8-32)24-29-17(12-37-24)15-10-20(36-31-15)14-3-1-2-4-19(14)34/h1-4,9,12-13,20,22-23,34H,5-8,10-11H2.

What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 537.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66584687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).