1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one

C26H39FN4O3Si — CID 23985509

About 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one

1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one (PubChem CID 23985509) has the molecular formula C26H39FN4O3Si and a molecular weight of 502.71 g/mol. Its IUPAC name is 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one
• PubChem CID: 23985509
• Molecular Formula: C26H39FN4O3Si
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.28
• IUPAC Name: 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@H]1CCc1cccc(N2CCCCC2=O)c1
• InChI: InChI=1S/C26H39FN4O3Si/c1-19-23(11-10-20-7-6-8-22(17-20)31-14-5-4-9-25(31)33)34-24(26(19)35(2,3)27)12-15-30-18-21(13-16-32)28-29-30/h6-8,17-19,23-24,26,32H,4-5,9-16H2,1-3H3/t19-,23+,24-,26+/m0/s1
• InChIKey: WQBCICLNHAMALE-CEKSUIHGSA-N
• XLogP: 4.30
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one?

The IUPAC name of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one (CID 23985509) is 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one.

What is the SMILES notation for 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one?

The canonical SMILES for 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@H]1CCc1cccc(N2CCCCC2=O)c1.

What is the InChIKey of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one?

The InChIKey is WQBCICLNHAMALE-CEKSUIHGSA-N. The full InChI is InChI=1S/C26H39FN4O3Si/c1-19-23(11-10-20-7-6-8-22(17-20)31-14-5-4-9-25(31)33)34-24(26(19)35(2,3)27)12-15-30-18-21(13-16-32)28-29-30/h6-8,17-19,23-24,26,32H,4-5,9-16H2,1-3H3/t19-,23+,24-,26+/m0/s1.

What are the key properties of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one?

1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one has a molecular weight of 502.71 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperidin-2-one is sourced from PubChem (CID 23985509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).