N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide

C27H34F3NO3Si — CID 87600220

About N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide

N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 87600220) has the molecular formula C27H34F3NO3Si and a molecular weight of 505.65 g/mol. Its IUPAC name is N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide
• PubChem CID: 87600220
• Molecular Formula: C27H34F3NO3Si
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccccc1CC#CCc1cccc(C(O)CCNC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C27H34F3NO3Si/c1-26(2,3)35(4,5)34-24-16-9-8-14-21(24)13-7-6-11-20-12-10-15-22(19-20)23(32)17-18-31-25(33)27(28,29)30/h8-10,12,14-16,19,23,32H,11,13,17-18H2,1-5H3,(H,31,33)
• InChIKey: IGXRQVWCRJGIES-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide (CID 87600220) is N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide is CC(C)(C)[Si](C)(C)Oc1ccccc1CC#CCc1cccc(C(O)CCNC(=O)C(F)(F)F)c1.

What is the InChIKey of N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide?

The InChIKey is IGXRQVWCRJGIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO3Si/c1-26(2,3)35(4,5)34-24-16-9-8-14-21(24)13-7-6-11-20-12-10-15-22(19-20)23(32)17-18-31-25(33)27(28,29)30/h8-10,12,14-16,19,23,32H,11,13,17-18H2,1-5H3,(H,31,33).

What are the key properties of N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide?

N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 505.65 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-ynyl]phenyl]-3-hydroxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87600220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).