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

C24H23F3N4O3 — CID 156527494

IUPAC8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]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]1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N4O3/c1-3-33-21-14-31(10-9-20(21)34-17-6-4-5-15(11-17)24(25,26)27)19-12-22(32)30(2)18-8-7-16(13-28)29-23(18)19/h4-8,11-12,20-21H,3,9-10,14H2,1-2H3/t20-,21+/m1/s1
InChIKeyVKRFYDHXXWQZCS-RTWAWAEBSA-N
MW472.47 g/mol
LogP3.89
Rot. Bonds5

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

8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 156527494) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID156527494
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]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]1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N4O3/c1-3-33-21-14-31(10-9-20(21)34-17-6-4-5-15(11-17)24(25,26)27)19-12-22(32)30(2)18-8-7-16(13-28)29-23(18)19/h4-8,11-12,20-21H,3,9-10,14H2,1-2H3/t20-,21+/m1/s1
InChIKeyVKRFYDHXXWQZCS-RTWAWAEBSA-N
XLogP3.89
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904280
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
4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 159158045
CID 156802014
CID 156802014
5-methyl-8-[(4S)-3-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904334
5-methyl-8-[3-methyl-4-(4-methylphenoxy)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904266
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
5-methyl-8-[(3S,4S)-3-methyl-4-(2,4,6-trifluorophenoxy)piperidin-1-yl]-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904275
5-methyl-8-(3-methylpiperidin-1-yl)-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156556127
8-[(4S)-3-ethyl-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904324
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-[(2S,5R)-2,5-dimethyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466461

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 156527494) is 8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]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)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]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]1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is VKRFYDHXXWQZCS-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-3-33-21-14-31(10-9-20(21)34-17-6-4-5-15(11-17)24(25,26)27)19-12-22(32)30(2)18-8-7-16(13-28)29-23(18)19/h4-8,11-12,20-21H,3,9-10,14H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 472.47 g/mol, XLogP of 3.89, 5 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)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 156527494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).