[2-[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]phenyl] cyclohexanecarboxylate

C31H33F4N5O4S — CID 67417210

About [2-[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]phenyl] cyclohexanecarboxylate

[2-[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]phenyl] cyclohexanecarboxylate (PubChem CID 67417210) has the molecular formula C31H33F4N5O4S and a molecular weight of 647.70 g/mol. Its IUPAC name is [2-[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]phenyl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [2-[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]phenyl] cyclohexanecarboxylate
• PubChem CID: 67417210
• Molecular Formula: C31H33F4N5O4S
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.22
• IUPAC Name: [2-[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]phenyl] cyclohexanecarboxylate
• SMILES: O=C(Oc1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1)C1CCCCC1
• InChI: InChI=1S/C31H33F4N5O4S/c32-28(33)22-14-24(29(34)35)40(37-22)16-27(41)39-12-10-18(11-13-39)30-36-23(17-45-30)21-15-26(44-38-21)20-8-4-5-9-25(20)43-31(42)19-6-2-1-3-7-19/h4-5,8-9,14,17-19,26,28-29H,1-3,6-7,10-13,15-16H2
• InChIKey: IIAQDOMMKDPAJY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 98.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[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]phenyl] cyclohexanecarboxylate?

The IUPAC name of [2-[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]phenyl] cyclohexanecarboxylate (CID 67417210) is [2-[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]phenyl] cyclohexanecarboxylate.

What is the SMILES notation for [2-[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]phenyl] cyclohexanecarboxylate?

The canonical SMILES for [2-[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]phenyl] cyclohexanecarboxylate is O=C(Oc1ccccc1C1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1)C1CCCCC1.

What is the InChIKey of [2-[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]phenyl] cyclohexanecarboxylate?

The InChIKey is IIAQDOMMKDPAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N5O4S/c32-28(33)22-14-24(29(34)35)40(37-22)16-27(41)39-12-10-18(11-13-39)30-36-23(17-45-30)21-15-26(44-38-21)20-8-4-5-9-25(20)43-31(42)19-6-2-1-3-7-19/h4-5,8-9,14,17-19,26,28-29H,1-3,6-7,10-13,15-16H2.

What are the key properties of [2-[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]phenyl] cyclohexanecarboxylate?

[2-[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]phenyl] cyclohexanecarboxylate has a molecular weight of 647.70 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[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]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 67417210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).