2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C21H20F3N3O2 — CID 169256572

IUPAC2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1cc(C(C)(C)C(F)(F)F)c(C)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1
InChIInChI=1S/C21H20F3N3O2/c1-10-8-13(20(3,4)21(22,23)24)11(2)7-12(10)15-9-16(28)17-14(27-15)5-6-26-18(17)19(25)29/h5-9H,1-4H3,(H2,25,29)(H,27,28)
InChIKeyATTJSANMAFKIMX-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.15
Rot. Bonds3

About 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 169256572) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID169256572
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1cc(C(C)(C)C(F)(F)F)c(C)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1
InChIInChI=1S/C21H20F3N3O2/c1-10-8-13(20(3,4)21(22,23)24)11(2)7-12(10)15-9-16(28)17-14(27-15)5-6-26-18(17)19(25)29/h5-9H,1-4H3,(H2,25,29)(H,27,28)
InChIKeyATTJSANMAFKIMX-UHFFFAOYSA-N
XLogP4.15
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 169256572) is 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is Cc1cc(C(C)(C)C(F)(F)F)c(C)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1.
What is the InChIKey of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is ATTJSANMAFKIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-10-8-13(20(3,4)21(22,23)24)11(2)7-12(10)15-9-16(28)17-14(27-15)5-6-26-18(17)19(25)29/h5-9H,1-4H3,(H2,25,29)(H,27,28).
What are the key properties of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169256572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).