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

C22H18F4N4O3 — CID 160803059

IUPAC3-fluoro-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(F)c(=O)n2C
InChIInChI=1S/C22H18F4N4O3/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
InChIKeySDIJPDWUMJLMOI-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.57
Rot. Bonds4

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

3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one (PubChem CID 160803059) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
PubChem CID160803059
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name3-fluoro-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(F)c(=O)n2C
InChIInChI=1S/C22H18F4N4O3/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
InChIKeySDIJPDWUMJLMOI-UHFFFAOYSA-N
XLogP4.57
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
CID 159992900
6-hydrazinyl-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]pyrido[3,2-d]pyrimidin-2-one
CID 170292267
methyl 1-[bis(4-chlorophenyl)methyl]-4-(3-fluoro-6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 153472633
4-[(2S,5R)-4-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 152783751
7-fluoro-5-methyl-8-[(3R)-3-methylpiperazin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466278
4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 159158045
4-[(2S,5S)-2-ethyl-5-(methoxymethyl)-4-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472620
4-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]pyridine
CID 18357038
4-[(3aS,6aR)-2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123257
4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123134
2-chloro-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
CID 70873529
4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 159620830

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The IUPAC name of 3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one (CID 160803059) is 3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The canonical SMILES for 3-fluoro-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(F)c(=O)n2C.
What is the InChIKey of 3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The InChIKey is SDIJPDWUMJLMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3/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-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one has a molecular weight of 462.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-isocyano-1-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 160803059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).