6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one

C25H25F3N4O2 — CID 159336574

IUPAC6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)C(C)(Oc3cccc(C(F)(F)F)c3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C25H25F3N4O2/c1-15-14-32(20-12-22(33)31(5)19-9-10-21(29-4)30-23(19)20)16(2)13-24(15,3)34-18-8-6-7-17(11-18)25(26,27)28/h6-12,15-16H,13-14H2,1-3,5H3/t15-,16-,24?/m0/s1
InChIKeyLFPSEKSDCOQQRY-MXQSDKMXSA-N
MW470.50 g/mol
LogP5.58
Rot. Bonds3

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

6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one (PubChem CID 159336574) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
PubChem CID159336574
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)C(C)(Oc3cccc(C(F)(F)F)c3)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C25H25F3N4O2/c1-15-14-32(20-12-22(33)31(5)19-9-10-21(29-4)30-23(19)20)16(2)13-24(15,3)34-18-8-6-7-17(11-18)25(26,27)28/h6-12,15-16H,13-14H2,1-3,5H3/t15-,16-,24?/m0/s1
InChIKeyLFPSEKSDCOQQRY-MXQSDKMXSA-N
XLogP5.58
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.58
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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Related Compounds

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,5R)-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 147445549
6-isocyano-4-[(2S,5R)-4-[1-[4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one
CID 153472330
4-[(2S,5R)-2-ethyl-5-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472322
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
4-[(2S,5R)-4-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 146879501
4-[(2S,5R)-4-[(4-fluorophenyl)-(5-methyl-1,2-oxazol-3-yl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153269887
4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 147031397
4-[(2S,5R)-4-[(4-fluoro-2-pyridinyl)-(4-methylphenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472552
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
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid
CID 147563431
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 153472472

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The IUPAC name of 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one (CID 159336574) is 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one.
What is the SMILES notation for 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The canonical SMILES for 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@H](C)C(C)(Oc3cccc(C(F)(F)F)c3)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
The InChIKey is LFPSEKSDCOQQRY-MXQSDKMXSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-15-14-32(20-12-22(33)31(5)19-9-10-21(29-4)30-23(19)20)16(2)13-24(15,3)34-18-8-6-7-17(11-18)25(26,27)28/h6-12,15-16H,13-14H2,1-3,5H3/t15-,16-,24?/m0/s1.
What are the key properties of 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one?
6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one has a molecular weight of 470.50 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1-methyl-4-[(2S,5S)-2,4,5-trimethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 159336574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).