methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate

C29H33Cl3F2N4O6Si — CID 170516560

IUPACmethyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)c(F)cc3F)cc(OCCO[Si](C)(C)C(C)(C)C)n2)ccn1
InChIInChI=1S/C29H33Cl3F2N4O6Si/c1-28(2,3)45(5,6)44-10-9-42-25-13-18(11-22(36-25)17-7-8-35-24(12-17)38-26(39)41-4)19-14-23(21(34)15-20(19)33)37-27(40)43-16-29(30,31)32/h7-8,11-15H,9-10,16H2,1-6H3,(H,37,40)(H,35,38,39)
InChIKeyKAUCWWINCSKOCY-UHFFFAOYSA-N
MW706.05 g/mol
LogP8.59
Rot. Bonds10

About methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate

methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 170516560) has the molecular formula C29H33Cl3F2N4O6Si and a molecular weight of 706.05 g/mol. Its IUPAC name is methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID170516560
Molecular FormulaC29H33Cl3F2N4O6Si
Molecular Weight706.05 g/mol
Exact Mass704.12
IUPAC Namemethyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)c(F)cc3F)cc(OCCO[Si](C)(C)C(C)(C)C)n2)ccn1
InChIInChI=1S/C29H33Cl3F2N4O6Si/c1-28(2,3)45(5,6)44-10-9-42-25-13-18(11-22(36-25)17-7-8-35-24(12-17)38-26(39)41-4)19-14-23(21(34)15-20(19)33)37-27(40)43-16-29(30,31)32/h7-8,11-15H,9-10,16H2,1-6H3,(H,37,40)(H,35,38,39)
InChIKeyKAUCWWINCSKOCY-UHFFFAOYSA-N
XLogP8.59
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.05
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate (CID 170516560) is methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)OCC(Cl)(Cl)Cl)c(F)cc3F)cc(OCCO[Si](C)(C)C(C)(C)C)n2)ccn1.
What is the InChIKey of methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is KAUCWWINCSKOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl3F2N4O6Si/c1-28(2,3)45(5,6)44-10-9-42-25-13-18(11-22(36-25)17-7-8-35-24(12-17)38-26(39)41-4)19-14-23(21(34)15-20(19)33)37-27(40)43-16-29(30,31)32/h7-8,11-15H,9-10,16H2,1-6H3,(H,37,40)(H,35,38,39).
What are the key properties of methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate?
methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 706.05 g/mol, XLogP of 8.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[2,4-difluoro-5-(2,2,2-trichloroethoxycarbonylamino)phenyl]-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 170516560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).