tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate

C32H45FN4O3Si — CID 25232417

IUPACtert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
SMILESCCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C32H45FN4O3Si/c1-11-23-14-27(30(33)29(15-23)40-41(20(2)3,21(4)5)22(6)7)28(18-35)37-26-13-12-24(17-34)25(16-26)19-36-31(38)39-32(8,9)10/h12-16,20-22,28,37H,11,19H2,1-10H3,(H,36,38)
InChIKeyDBBDKULGQSEPRD-UHFFFAOYSA-N
MW580.82 g/mol
LogP8.52
Rot. Bonds11

About tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate (PubChem CID 25232417) has the molecular formula C32H45FN4O3Si and a molecular weight of 580.82 g/mol. Its IUPAC name is tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
PubChem CID25232417
Molecular FormulaC32H45FN4O3Si
Molecular Weight580.82 g/mol
Exact Mass580.32
IUPAC Nametert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
SMILESCCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C32H45FN4O3Si/c1-11-23-14-27(30(33)29(15-23)40-41(20(2)3,21(4)5)22(6)7)28(18-35)37-26-13-12-24(17-34)25(16-26)19-36-31(38)39-32(8,9)10/h12-16,20-22,28,37H,11,19H2,1-10H3,(H,36,38)
InChIKeyDBBDKULGQSEPRD-UHFFFAOYSA-N
XLogP8.52
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate (CID 25232417) is tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate is CCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate?
The InChIKey is DBBDKULGQSEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN4O3Si/c1-11-23-14-27(30(33)29(15-23)40-41(20(2)3,21(4)5)22(6)7)28(18-35)37-26-13-12-24(17-34)25(16-26)19-36-31(38)39-32(8,9)10/h12-16,20-22,28,37H,11,19H2,1-10H3,(H,36,38).
What are the key properties of tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate has a molecular weight of 580.82 g/mol, XLogP of 8.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-cyano-5-[[cyano-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 25232417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).