benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H34F3NO3Si — CID 67256889

IUPACbenzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C27H34F3NO3Si/c1-26(2,3)35(4,5)34-19-21-11-12-24(27(28,29)30)23(17-21)22-13-15-31(16-14-22)25(32)33-18-20-9-7-6-8-10-20/h6-13,17H,14-16,18-19H2,1-5H3
InChIKeyKLPVLROWWALWCY-UHFFFAOYSA-N
MW505.65 g/mol
LogP7.65
Rot. Bonds6

About benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67256889) has the molecular formula C27H34F3NO3Si and a molecular weight of 505.65 g/mol. Its IUPAC name is benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67256889
Molecular FormulaC27H34F3NO3Si
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Namebenzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C27H34F3NO3Si/c1-26(2,3)35(4,5)34-19-21-11-12-24(27(28,29)30)23(17-21)22-13-15-31(16-14-22)25(32)33-18-20-9-7-6-8-10-20/h6-13,17H,14-16,18-19H2,1-5H3
InChIKeyKLPVLROWWALWCY-UHFFFAOYSA-N
XLogP7.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 12321367
CID 12321367
CID 6735787
CID 6735787
CID 12099412
CID 12099412
CID 58968645
CID 58968645
CID 58968670
CID 58968670
CID 58968693
CID 58968693
CID 67091605
CID 67091605
CID 67256890
CID 67256890
CID 67256988
CID 67256988
CID 67257750
CID 67257750
CID 68356483
CID 68356483
CID 86671663
CID 86671663

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67256889) is benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)[Si](C)(C)OCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KLPVLROWWALWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO3Si/c1-26(2,3)35(4,5)34-19-21-11-12-24(27(28,29)30)23(17-21)22-13-15-31(16-14-22)25(32)33-18-20-9-7-6-8-10-20/h6-13,17H,14-16,18-19H2,1-5H3.
What are the key properties of benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 505.65 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67256889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).