4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C23H22F3N5O — CID 153472431

IUPAC4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(Cc3c(F)cc(F)cc3F)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C23H22F3N5O/c1-13-11-31(14(2)10-30(13)12-16-17(25)7-15(24)8-18(16)26)20-9-22(32)29(4)19-5-6-21(27-3)28-23(19)20/h5-9,13-14H,10-12H2,1-2,4H3/t13-,14+/m1/s1
InChIKeyWXJIWHVJSBDBNG-KGLIPLIRSA-N
MW441.46 g/mol
LogP4.00
Rot. Bonds3

About 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 153472431) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID153472431
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(Cc3c(F)cc(F)cc3F)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C23H22F3N5O/c1-13-11-31(14(2)10-30(13)12-16-17(25)7-15(24)8-18(16)26)20-9-22(32)29(4)19-5-6-21(27-3)28-23(19)20/h5-9,13-14H,10-12H2,1-2,4H3/t13-,14+/m1/s1
InChIKeyWXJIWHVJSBDBNG-KGLIPLIRSA-N
XLogP4.00
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 153472431) is 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(Cc3c(F)cc(F)cc3F)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is WXJIWHVJSBDBNG-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-13-11-31(14(2)10-30(13)12-16-17(25)7-15(24)8-18(16)26)20-9-22(32)29(4)19-5-6-21(27-3)28-23(19)20/h5-9,13-14H,10-12H2,1-2,4H3/t13-,14+/m1/s1.
What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 441.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-2,5-dimethyl-4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 153472431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).