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

C21H19F6N3O5S — CID 122615066

IUPAC[(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESC[C@H]1CC(=O)c2ncc(N(C(=O)O)C(C)(C)C(F)(F)F)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O5S/c1-11-7-16(31)17-15(9-13(10-28-17)29(18(32)33)19(2,3)21(25,26)27)30(11)36(34,35)14-6-4-5-12(8-14)20(22,23)24/h4-6,8-11H,7H2,1-3H3,(H,32,33)/t11-/m0/s1
InChIKeyGHGJRQNXRQGLNQ-NSHDSACASA-N
MW539.45 g/mol
LogP5.10
Rot. Bonds4

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

[(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122615066) has the molecular formula C21H19F6N3O5S and a molecular weight of 539.45 g/mol. Its IUPAC name is [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
PubChem CID122615066
Molecular FormulaC21H19F6N3O5S
Molecular Weight539.45 g/mol
Exact Mass539.09
IUPAC Name[(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
SMILESC[C@H]1CC(=O)c2ncc(N(C(=O)O)C(C)(C)C(F)(F)F)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N3O5S/c1-11-7-16(31)17-15(9-13(10-28-17)29(18(32)33)19(2,3)21(25,26)27)30(11)36(34,35)14-6-4-5-12(8-14)20(22,23)24/h4-6,8-11H,7H2,1-3H3,(H,32,33)/t11-/m0/s1
InChIKeyGHGJRQNXRQGLNQ-NSHDSACASA-N
XLogP5.10
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The IUPAC name of [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122615066) is [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.
What is the SMILES notation for [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The canonical SMILES for [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is C[C@H]1CC(=O)c2ncc(N(C(=O)O)C(C)(C)C(F)(F)F)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
The InChIKey is GHGJRQNXRQGLNQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F6N3O5S/c1-11-7-16(31)17-15(9-13(10-28-17)29(18(32)33)19(2,3)21(25,26)27)30(11)36(34,35)14-6-4-5-12(8-14)20(22,23)24/h4-6,8-11H,7H2,1-3H3,(H,32,33)/t11-/m0/s1.
What are the key properties of [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?
[(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 539.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-methyl-8-oxo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-1,5-naphthyridin-3-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122615066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).