8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C25H25F3N4O3 — CID 171904352

IUPAC8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCCO[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC[C@H]1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O3/c1-3-34-22-14-32(20-12-23(33)31(2)19-8-7-18(13-29)30-24(19)20)10-9-21(22)35-15-16-5-4-6-17(11-16)25(26,27)28/h4-8,11-12,21-22H,3,9-10,14-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyOCUIRQBQGJEFTO-YADHBBJMSA-N
MW486.49 g/mol
LogP4.02
Rot. Bonds6

About 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 171904352) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID171904352
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCCO[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC[C@H]1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O3/c1-3-34-22-14-32(20-12-23(33)31(2)19-8-7-18(13-29)30-24(19)20)10-9-21(22)35-15-16-5-4-6-17(11-16)25(26,27)28/h4-8,11-12,21-22H,3,9-10,14-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyOCUIRQBQGJEFTO-YADHBBJMSA-N
XLogP4.02
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 171904352) is 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CCO[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC[C@H]1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is OCUIRQBQGJEFTO-YADHBBJMSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-3-34-22-14-32(20-12-23(33)31(2)19-8-7-18(13-29)30-24(19)20)10-9-21(22)35-15-16-5-4-6-17(11-16)25(26,27)28/h4-8,11-12,21-22H,3,9-10,14-15H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 486.49 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4R)-3-ethoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 171904352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).