N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C32H46F5N3O5SSi — CID 176882188

IUPACN-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c(C2C(C(=O)Nc3ccnc(C(CO[Si](C)(C)C(C)(C)C)NS(=O)C(C)(C)C)c3)OC(C)(C(F)(F)F)C2C)ccc(F)c1F
InChIInChI=1S/C32H46F5N3O5SSi/c1-18-24(20-12-13-21(33)25(34)26(20)43-9)27(45-31(18,8)32(35,36)37)28(41)39-19-14-15-38-22(16-19)23(40-46(42)29(2,3)4)17-44-47(10,11)30(5,6)7/h12-16,18,23-24,27,40H,17H2,1-11H3,(H,38,39,41)
InChIKeyCJWBQLHSNROQIX-UHFFFAOYSA-N
MW707.88 g/mol
LogP7.56
Rot. Bonds10

About N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 176882188) has the molecular formula C32H46F5N3O5SSi and a molecular weight of 707.88 g/mol. Its IUPAC name is N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID176882188
Molecular FormulaC32H46F5N3O5SSi
Molecular Weight707.88 g/mol
Exact Mass707.28
IUPAC NameN-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c(C2C(C(=O)Nc3ccnc(C(CO[Si](C)(C)C(C)(C)C)NS(=O)C(C)(C)C)c3)OC(C)(C(F)(F)F)C2C)ccc(F)c1F
InChIInChI=1S/C32H46F5N3O5SSi/c1-18-24(20-12-13-21(33)25(34)26(20)43-9)27(45-31(18,8)32(35,36)37)28(41)39-19-14-15-38-22(16-19)23(40-46(42)29(2,3)4)17-44-47(10,11)30(5,6)7/h12-16,18,23-24,27,40H,17H2,1-11H3,(H,38,39,41)
InChIKeyCJWBQLHSNROQIX-UHFFFAOYSA-N
XLogP7.56
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 57.56
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 N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 176882188) is N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c(C2C(C(=O)Nc3ccnc(C(CO[Si](C)(C)C(C)(C)C)NS(=O)C(C)(C)C)c3)OC(C)(C(F)(F)F)C2C)ccc(F)c1F.
What is the InChIKey of N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is CJWBQLHSNROQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F5N3O5SSi/c1-18-24(20-12-13-21(33)25(34)26(20)43-9)27(45-31(18,8)32(35,36)37)28(41)39-19-14-15-38-22(16-19)23(40-46(42)29(2,3)4)17-44-47(10,11)30(5,6)7/h12-16,18,23-24,27,40H,17H2,1-11H3,(H,38,39,41).
What are the key properties of N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 707.88 g/mol, XLogP of 7.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 176882188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).