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

C31H41FN4O3Si — CID 23759632

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

1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 23759632) has the molecular formula C31H41FN4O3Si and a molecular weight of 564.78 g/mol. Its IUPAC name is 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one
• PubChem CID: 23759632
• Molecular Formula: C31H41FN4O3Si
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.29
• IUPAC Name: 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@H]1CCc1cccc(N2CCCC2=O)c1
• InChI: InChI=1S/C31H41FN4O3Si/c1-22-28(15-14-23-9-7-12-25(19-23)36-17-8-13-30(36)38)39-29(31(22)40(2,3)32)16-18-35-20-27(33-34-35)26(21-37)24-10-5-4-6-11-24/h4-7,9-12,19-20,22,26,28-29,31,37H,8,13-18,21H2,1-3H3/t22-,26?,28+,29-,31+/m0/s1
• InChIKey: VKFZPQKJLCNSBK-VKDAQJKPSA-N
• XLogP: 5.50
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	5.50
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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one (CID 23759632) is 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@H]1CCc1cccc(N2CCCC2=O)c1.

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

The InChIKey is VKFZPQKJLCNSBK-VKDAQJKPSA-N. The full InChI is InChI=1S/C31H41FN4O3Si/c1-22-28(15-14-23-9-7-12-25(19-23)36-17-8-13-30(36)38)39-29(31(22)40(2,3)32)16-18-35-20-27(33-34-35)26(21-37)24-10-5-4-6-11-24/h4-7,9-12,19-20,22,26,28-29,31,37H,8,13-18,21H2,1-3H3/t22-,26?,28+,29-,31+/m0/s1.

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

1-[3-[2-[(2R,3S,4R,5S)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 564.78 g/mol, XLogP of 5.50, 11 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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 23759632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).