(1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate

C21H19F6N3O5S — CID 118187572

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187572) has the molecular formula C21H19F6N3O5S and a molecular weight of 539.45 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate
• PubChem CID: 118187572
• Molecular Formula: C21H19F6N3O5S
• Molecular Weight: 539.45 g/mol
• Exact Mass: 539.09
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate
• SMILES: CC1CC(=O)c2ncc(NC(=O)OC(C)(C)C(F)(F)F)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H19F6N3O5S/c1-11-7-16(31)17-15(9-13(10-28-17)29-18(32)35-19(2,3)21(25,26)27)30(11)36(33,34)14-6-4-5-12(8-14)20(22,23)24/h4-6,8-11H,7H2,1-3H3,(H,29,32)
• InChIKey: WCZUNYZIKLIDGI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate (CID 118187572) is (1,1,1-trifluoro-2-methylpropan-2-yl) 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 (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 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(F)(F)F)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate?

The InChIKey is WCZUNYZIKLIDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O5S/c1-11-7-16(31)17-15(9-13(10-28-17)29-18(32)35-19(2,3)21(25,26)27)30(11)36(33,34)14-6-4-5-12(8-14)20(22,23)24/h4-6,8-11H,7H2,1-3H3,(H,29,32).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 539.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).