tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate

C21H22F3N3O5S — CID 122630637

IUPACtert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate
SMILESCC1CC(=O)c2ncc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O5S/c1-12-8-17(28)18-16(10-14(11-25-18)26-19(29)32-20(2,3)4)27(12)33(30,31)15-7-5-6-13(9-15)21(22,23)24/h5-7,9-12H,8H2,1-4H3,(H,26,29)
InChIKeySUBFEITZOHQUFQ-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate

tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate (PubChem CID 122630637) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate
PubChem CID122630637
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Nametert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate
SMILESCC1CC(=O)c2ncc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O5S/c1-12-8-17(28)18-16(10-14(11-25-18)26-19(29)32-20(2,3)4)27(12)33(30,31)15-7-5-6-13(9-15)21(22,23)24/h5-7,9-12H,8H2,1-4H3,(H,26,29)
InChIKeySUBFEITZOHQUFQ-UHFFFAOYSA-N
XLogP4.62
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate (CID 122630637) is tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate is CC1CC(=O)c2ncc(NC(=O)OC(C)(C)C)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate?
The InChIKey is SUBFEITZOHQUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-12-8-17(28)18-16(10-14(11-25-18)26-19(29)32-20(2,3)4)27(12)33(30,31)15-7-5-6-13(9-15)21(22,23)24/h5-7,9-12H,8H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate?
tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 485.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 122630637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).