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

C23H22F3N5O3 — CID 159620830

IUPAC4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](OCC)C1)cc(=O)n2C
InChIInChI=1S/C23H22F3N5O3/c1-4-33-17-13-31(11-10-16(17)34-20-7-5-6-18(28-20)23(24,25)26)15-12-21(32)30(3)14-8-9-19(27-2)29-22(14)15/h5-9,12,16-17H,4,10-11,13H2,1,3H3/t16-,17-/m0/s1
InChIKeyMNWBNURYIKVDAL-IRXDYDNUSA-N
MW473.46 g/mol
LogP3.96
Rot. Bonds5

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

4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 159620830) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID159620830
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](OCC)C1)cc(=O)n2C
InChIInChI=1S/C23H22F3N5O3/c1-4-33-17-13-31(11-10-16(17)34-20-7-5-6-18(28-20)23(24,25)26)15-12-21(32)30(3)14-8-9-19(27-2)29-22(14)15/h5-9,12,16-17H,4,10-11,13H2,1,3H3/t16-,17-/m0/s1
InChIKeyMNWBNURYIKVDAL-IRXDYDNUSA-N
XLogP3.96
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 162031641
4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 160617380
8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527494
6-isocyano-1-methyl-4-[(3R,4S)-3-methyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-1,5-naphthyridin-2-one
CID 160573717
2-[7-[(3R,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 171480415
8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904280
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
5-methyl-8-[(4S)-3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904334
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
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-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one;2,2,2-trifluoroacetic acid
CID 169426165

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 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) is 4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1CC[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](OCC)C1)cc(=O)n2C.
What is the InChIKey of 4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is MNWBNURYIKVDAL-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-4-33-17-13-31(11-10-16(17)34-20-7-5-6-18(28-20)23(24,25)26)15-12-21(32)30(3)14-8-9-19(27-2)29-22(14)15/h5-9,12,16-17H,4,10-11,13H2,1,3H3/t16-,17-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 473.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-ethoxy-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 159620830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).