[(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone

C28H30FN3O4S — CID 93041357

About [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone

[(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 93041357) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
• PubChem CID: 93041357
• Molecular Formula: C28H30FN3O4S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.19
• IUPAC Name: [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
• SMILES: Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)C1
• InChI: InChI=1S/C28H30FN3O4S/c1-20-27(26(36-30-20)14-13-22-10-5-6-12-25(22)29)37(34,35)32-16-7-11-24(19-32)28(33)31-17-15-23(18-31)21-8-3-2-4-9-21/h2-6,8-10,12-14,23-24H,7,11,15-19H2,1H3/b14-13+/t23-,24-/m0/s1
• InChIKey: QYGQFGXAIYXFMY-SILAICFJSA-N
• XLogP: 4.71
• TPSA: 83.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The IUPAC name of [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 93041357) is [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.

What is the SMILES notation for [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The canonical SMILES for [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)C1.

What is the InChIKey of [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The InChIKey is QYGQFGXAIYXFMY-SILAICFJSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-20-27(26(36-30-20)14-13-22-10-5-6-12-25(22)29)37(34,35)32-16-7-11-24(19-32)28(33)31-17-15-23(18-31)21-8-3-2-4-9-21/h2-6,8-10,12-14,23-24H,7,11,15-19H2,1H3/b14-13+/t23-,24-/m0/s1.

What are the key properties of [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

[(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 523.63 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 93041357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).