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

C24H23F3N4O2 — CID 171904280

IUPAC8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC[C@@H]1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N4O2/c1-3-15-14-31(10-9-21(15)33-18-6-4-5-16(11-18)24(25,26)27)20-12-22(32)30(2)19-8-7-17(13-28)29-23(19)20/h4-8,11-12,15,21H,3,9-10,14H2,1-2H3/t15-,21-/m0/s1
InChIKeyYEEDQFOSURVHKQ-BTYIYWSLSA-N
MW456.47 g/mol
LogP4.51
Rot. Bonds4

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

8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 171904280) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID171904280
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CC[C@@H]1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N4O2/c1-3-15-14-31(10-9-21(15)33-18-6-4-5-16(11-18)24(25,26)27)20-12-22(32)30(2)19-8-7-17(13-28)29-23(19)20/h4-8,11-12,15,21H,3,9-10,14H2,1-2H3/t15-,21-/m0/s1
InChIKeyYEEDQFOSURVHKQ-BTYIYWSLSA-N
XLogP4.51
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527494
8-[(3S,4S)-3-ethyl-4-(3-propan-2-ylphenoxy)piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171904277
CID 156802014
CID 156802014
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
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
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
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
6-chloro-4-[(3S,4R)-3-(hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 159383917
8-[(2R,4S,5R)-5-ethyl-4-hydroxy-2-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156527031

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 171904280) is 8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[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,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is YEEDQFOSURVHKQ-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-3-15-14-31(10-9-21(15)33-18-6-4-5-16(11-18)24(25,26)27)20-12-22(32)30(2)19-8-7-17(13-28)29-23(19)20/h4-8,11-12,15,21H,3,9-10,14H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of 8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 456.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4S)-3-ethyl-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 171904280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).