1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one

C31H39F3N4O3Si — CID 76819391

About 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one

1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one (PubChem CID 76819391) has the molecular formula C31H39F3N4O3Si and a molecular weight of 600.76 g/mol. Its IUPAC name is 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one
• PubChem CID: 76819391
• Molecular Formula: C31H39F3N4O3Si
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.27
• IUPAC Name: 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one
• SMILES: COc1nc(C=C2CCCN(C(CCO[Si](C)(C)C(C)(C)C)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C31H39F3N4O3Si/c1-20-18-37(19-35-20)27-11-10-23(36-29(27)40-5)15-21-9-8-13-38(30(21)39)26(12-14-41-42(6,7)31(2,3)4)22-16-24(32)28(34)25(33)17-22/h10-11,15-19,26H,8-9,12-14H2,1-7H3
• InChIKey: YMSHYAZIWZKXLR-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one?

The IUPAC name of 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one (CID 76819391) is 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one.

What is the SMILES notation for 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one?

The canonical SMILES for 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one is COc1nc(C=C2CCCN(C(CCO[Si](C)(C)C(C)(C)C)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one?

The InChIKey is YMSHYAZIWZKXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O3Si/c1-20-18-37(19-35-20)27-11-10-23(36-29(27)40-5)15-21-9-8-13-38(30(21)39)26(12-14-41-42(6,7)31(2,3)4)22-16-24(32)28(34)25(33)17-22/h10-11,15-19,26H,8-9,12-14H2,1-7H3.

What are the key properties of 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one?

1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one has a molecular weight of 600.76 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]piperidin-2-one is sourced from PubChem (CID 76819391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).