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

C24H21F6N5O2S — CID 90897921

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

2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 90897921) has the molecular formula C24H21F6N5O2S and a molecular weight of 557.52 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 90897921
• Molecular Formula: C24H21F6N5O2S
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.13
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: O=C(Cn1nc(C(F)(F)F)cc1C(F)(F)F)N1CCC(c2nc(C3=CC(c4ccccc4)ON3)cs2)CC1
• InChI: InChI=1S/C24H21F6N5O2S/c25-23(26,27)19-11-20(24(28,29)30)35(32-19)12-21(36)34-8-6-15(7-9-34)22-31-17(13-38-22)16-10-18(37-33-16)14-4-2-1-3-5-14/h1-5,10-11,13,15,18,33H,6-9,12H2
• InChIKey: WBSBLMHIZBTXMQ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 90897921) is 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-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(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)cc1C(F)(F)F)N1CCC(c2nc(C3=CC(c4ccccc4)ON3)cs2)CC1.

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

The InChIKey is WBSBLMHIZBTXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N5O2S/c25-23(26,27)19-11-20(24(28,29)30)35(32-19)12-21(36)34-8-6-15(7-9-34)22-31-17(13-38-22)16-10-18(37-33-16)14-4-2-1-3-5-14/h1-5,10-11,13,15,18,33H,6-9,12H2.

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

2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 557.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-(5-phenyl-2,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90897921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).