benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate

C32H40F4N4O5Si — CID 10372243

IUPACbenzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C32H40F4N4O5Si/c1-20(2)26(27(32(34,35)36)45-46(6,7)31(3,4)5)39-25(41)18-40-28(22-13-15-23(33)16-14-22)37-17-24(29(40)42)38-30(43)44-19-21-11-9-8-10-12-21/h8-17,20,26-27H,18-19H2,1-7H3,(H,38,43)(H,39,41)
InChIKeyTWLKXCHHKASCQX-UHFFFAOYSA-N
MW664.77 g/mol
LogP6.89
Rot. Bonds11

About benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate

benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate (PubChem CID 10372243) has the molecular formula C32H40F4N4O5Si and a molecular weight of 664.77 g/mol. Its IUPAC name is benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
PubChem CID10372243
Molecular FormulaC32H40F4N4O5Si
Molecular Weight664.77 g/mol
Exact Mass664.27
IUPAC Namebenzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C32H40F4N4O5Si/c1-20(2)26(27(32(34,35)36)45-46(6,7)31(3,4)5)39-25(41)18-40-28(22-13-15-23(33)16-14-22)37-17-24(29(40)42)38-30(43)44-19-21-11-9-8-10-12-21/h8-17,20,26-27H,18-19H2,1-7H3,(H,38,43)(H,39,41)
InChIKeyTWLKXCHHKASCQX-UHFFFAOYSA-N
XLogP6.89
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate?
The IUPAC name of benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate (CID 10372243) is benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate?
The InChIKey is TWLKXCHHKASCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N4O5Si/c1-20(2)26(27(32(34,35)36)45-46(6,7)31(3,4)5)39-25(41)18-40-28(22-13-15-23(33)16-14-22)37-17-24(29(40)42)38-30(43)44-19-21-11-9-8-10-12-21/h8-17,20,26-27H,18-19H2,1-7H3,(H,38,43)(H,39,41).
What are the key properties of benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate?
benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate has a molecular weight of 664.77 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 10372243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).