[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate

C31H33F3N4O7S — CID 67217358

About [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate

[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 67217358) has the molecular formula C31H33F3N4O7S and a molecular weight of 662.69 g/mol. Its IUPAC name is [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67217358
• Molecular Formula: C31H33F3N4O7S
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.20
• IUPAC Name: [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(/C=C/c4ccncc4)(OC(=O)C(F)(F)F)CC3)co2)C2CC2)c(C)c1
• InChI: InChI=1S/C31H33F3N4O7S/c1-20-16-24(43-3)17-21(2)27(20)46(41,42)38(23-4-5-23)18-26-36-25(19-44-26)28(39)37-14-10-30(11-15-37,45-29(40)31(32,33)34)9-6-22-7-12-35-13-8-22/h6-9,12-13,16-17,19,23H,4-5,10-11,14-15,18H2,1-3H3/b9-6+
• InChIKey: SHJRWSSEFLODLQ-RMKNXTFCSA-N
• XLogP: 4.84
• TPSA: 132.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 67217358) is [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(/C=C/c4ccncc4)(OC(=O)C(F)(F)F)CC3)co2)C2CC2)c(C)c1.

What is the InChIKey of [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is SHJRWSSEFLODLQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H33F3N4O7S/c1-20-16-24(43-3)17-21(2)27(20)46(41,42)38(23-4-5-23)18-26-36-25(19-44-26)28(39)37-14-10-30(11-15-37,45-29(40)31(32,33)34)9-6-22-7-12-35-13-8-22/h6-9,12-13,16-17,19,23H,4-5,10-11,14-15,18H2,1-3H3/b9-6+.

What are the key properties of [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 662.69 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-4-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67217358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).