4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid

C18H20F3N5O3 — CID 169426165

IUPAC4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)NC[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C16H19N5O.C2HF3O2/c1-10-9-21(11(2)8-18-10)13-7-15(22)20(4)12-5-6-14(17-3)19-16(12)13;3-2(4,5)1(6)7/h5-7,10-11,18H,8-9H2,1-2,4H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyHILUDGOTWYAHAQ-DHXVBOOMSA-N
MW411.38 g/mol
LogP2.30
Rot. Bonds1

About 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid

4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 169426165) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID169426165
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)NC[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C16H19N5O.C2HF3O2/c1-10-9-21(11(2)8-18-10)13-7-15(22)20(4)12-5-6-14(17-3)19-16(12)13;3-2(4,5)1(6)7/h5-7,10-11,18H,8-9H2,1-2,4H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyHILUDGOTWYAHAQ-DHXVBOOMSA-N
XLogP2.30
TPSA91.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid (CID 169426165) is 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)NC[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HILUDGOTWYAHAQ-DHXVBOOMSA-N. The full InChI is InChI=1S/C16H19N5O.C2HF3O2/c1-10-9-21(11(2)8-18-10)13-7-15(22)20(4)12-5-6-14(17-3)19-16(12)13;3-2(4,5)1(6)7/h5-7,10-11,18H,8-9H2,1-2,4H3;(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid?
4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 411.38 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169426165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).