tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate

C27H29FN2O6S — CID 134514639

IUPACtert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2C(=O)c2ccc(F)cc2)c(CNC(=O)OC(C)(C)C)cc1=O
InChIInChI=1S/C27H29FN2O6S/c1-27(2,3)36-26(33)29-14-19-13-24(31)30(4)15-23(19)22-12-17(16-37(5,34)35)6-11-21(22)25(32)18-7-9-20(28)10-8-18/h6-13,15H,14,16H2,1-5H3,(H,29,33)
InChIKeyYLWCVKLQMGBQFO-UHFFFAOYSA-N
MW528.60 g/mol
LogP3.99
Rot. Bonds7

About tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate

tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate (PubChem CID 134514639) has the molecular formula C27H29FN2O6S and a molecular weight of 528.60 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
PubChem CID134514639
Molecular FormulaC27H29FN2O6S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Nametert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2C(=O)c2ccc(F)cc2)c(CNC(=O)OC(C)(C)C)cc1=O
InChIInChI=1S/C27H29FN2O6S/c1-27(2,3)36-26(33)29-14-19-13-24(31)30(4)15-23(19)22-12-17(16-37(5,34)35)6-11-21(22)25(32)18-7-9-20(28)10-8-18/h6-13,15H,14,16H2,1-5H3,(H,29,33)
InChIKeyYLWCVKLQMGBQFO-UHFFFAOYSA-N
XLogP3.99
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate (CID 134514639) is tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate is Cn1cc(-c2cc(CS(C)(=O)=O)ccc2C(=O)c2ccc(F)cc2)c(CNC(=O)OC(C)(C)C)cc1=O.
What is the InChIKey of tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The InChIKey is YLWCVKLQMGBQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O6S/c1-27(2,3)36-26(33)29-14-19-13-24(31)30(4)15-23(19)22-12-17(16-37(5,34)35)6-11-21(22)25(32)18-7-9-20(28)10-8-18/h6-13,15H,14,16H2,1-5H3,(H,29,33).
What are the key properties of tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate has a molecular weight of 528.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 134514639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).