3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one

C22H18BrF3N4O3 — CID 159992900

IUPAC3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCC(Oc3ccc(OC(F)(F)F)cc3)CC1)c(Br)c(=O)n2C
InChIInChI=1S/C22H18BrF3N4O3/c1-27-17-8-7-16-19(28-17)20(18(23)21(31)29(16)2)30-11-9-14(10-12-30)32-13-3-5-15(6-4-13)33-22(24,25)26/h3-8,14H,9-12H2,2H3
InChIKeyOHECJYYXSOYZDL-UHFFFAOYSA-N
MW523.31 g/mol
LogP5.19
Rot. Bonds4

About 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one

3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one (PubChem CID 159992900) has the molecular formula C22H18BrF3N4O3 and a molecular weight of 523.31 g/mol. Its IUPAC name is 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
PubChem CID159992900
Molecular FormulaC22H18BrF3N4O3
Molecular Weight523.31 g/mol
Exact Mass522.05
IUPAC Name3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCC(Oc3ccc(OC(F)(F)F)cc3)CC1)c(Br)c(=O)n2C
InChIInChI=1S/C22H18BrF3N4O3/c1-27-17-8-7-16-19(28-17)20(18(23)21(31)29(16)2)30-11-9-14(10-12-30)32-13-3-5-15(6-4-13)33-22(24,25)26/h3-8,14H,9-12H2,2H3
InChIKeyOHECJYYXSOYZDL-UHFFFAOYSA-N
XLogP5.19
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.31
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The IUPAC name of 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one (CID 159992900) is 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The canonical SMILES for 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1CCC(Oc3ccc(OC(F)(F)F)cc3)CC1)c(Br)c(=O)n2C.
What is the InChIKey of 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The InChIKey is OHECJYYXSOYZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4O3/c1-27-17-8-7-16-19(28-17)20(18(23)21(31)29(16)2)30-11-9-14(10-12-30)32-13-3-5-15(6-4-13)33-22(24,25)26/h3-8,14H,9-12H2,2H3.
What are the key properties of 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one has a molecular weight of 523.31 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 159992900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).