N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C28H37F3N4O3SSi — CID 174107622

IUPACN-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1CNc1cc(Nc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C28H37F3N4O3SSi/c1-27(2,3)40(6,7)38-19-20-12-14-22(15-13-20)34-26-16-24(23(18-33-26)28(29,30)31)32-17-21-10-8-9-11-25(21)35(4)39(5,36)37/h8-16,18H,17,19H2,1-7H3,(H2,32,33,34)
InChIKeyDASZOMDCPHVQTB-UHFFFAOYSA-N
MW594.78 g/mol
LogP7.37
Rot. Bonds10

About N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 174107622) has the molecular formula C28H37F3N4O3SSi and a molecular weight of 594.78 g/mol. Its IUPAC name is N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID174107622
Molecular FormulaC28H37F3N4O3SSi
Molecular Weight594.78 g/mol
Exact Mass594.23
IUPAC NameN-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1CNc1cc(Nc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C28H37F3N4O3SSi/c1-27(2,3)40(6,7)38-19-20-12-14-22(15-13-20)34-26-16-24(23(18-33-26)28(29,30)31)32-17-21-10-8-9-11-25(21)35(4)39(5,36)37/h8-16,18H,17,19H2,1-7H3,(H2,32,33,34)
InChIKeyDASZOMDCPHVQTB-UHFFFAOYSA-N
XLogP7.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 57.37
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-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 174107622) is N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1CNc1cc(Nc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is DASZOMDCPHVQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O3SSi/c1-27(2,3)40(6,7)38-19-20-12-14-22(15-13-20)34-26-16-24(23(18-33-26)28(29,30)31)32-17-21-10-8-9-11-25(21)35(4)39(5,36)37/h8-16,18H,17,19H2,1-7H3,(H2,32,33,34).
What are the key properties of N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide?
N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 594.78 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 174107622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).