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

C25H21F6N5O3S — CID 71509185

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

4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde (PubChem CID 71509185) has the molecular formula C25H21F6N5O3S and a molecular weight of 585.53 g/mol. Its IUPAC name is 4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde.

Molecular Properties

• Compound Name: 4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde
• PubChem CID: 71509185
• Molecular Formula: C25H21F6N5O3S
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.13
• IUPAC Name: 4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde
• SMILES: O=Cc1cc(F)c(C2CC(c3csc(C4CCN(C(=O)Cn5nc(C(F)F)cc5C(F)F)CC4)n3)=NO2)c(F)c1
• InChI: InChI=1S/C25H21F6N5O3S/c26-14-5-12(10-37)6-15(27)22(14)20-8-16(34-39-20)18-11-40-25(32-18)13-1-3-35(4-2-13)21(38)9-36-19(24(30)31)7-17(33-36)23(28)29/h5-7,10-11,13,20,23-24H,1-4,8-9H2
• InChIKey: ZQANKVMAFOOSAH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 89.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde (CID 71509185) is 4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde.

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

The canonical SMILES for 4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde is O=Cc1cc(F)c(C2CC(c3csc(C4CCN(C(=O)Cn5nc(C(F)F)cc5C(F)F)CC4)n3)=NO2)c(F)c1.

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

The InChIKey is ZQANKVMAFOOSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5O3S/c26-14-5-12(10-37)6-15(27)22(14)20-8-16(34-39-20)18-11-40-25(32-18)13-1-3-35(4-2-13)21(38)9-36-19(24(30)31)7-17(33-36)23(28)29/h5-7,10-11,13,20,23-24H,1-4,8-9H2.

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

4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde has a molecular weight of 585.53 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 71509185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).