3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

C23H26F3N3O3 — CID 92593920

IUPAC3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCCOc1ccc(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1OC
InChIInChI=1S/C23H26F3N3O3/c1-4-31-18-8-7-15(11-19(18)30-3)12-29-9-5-6-16(13-29)21-20-17(23(24,25)26)10-14(2)27-22(20)32-28-21/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3/t16-/m1/s1
InChIKeyRGLJYFDMAVPPEH-MRXNPFEDSA-N
MW449.47 g/mol
LogP5.34
Rot. Bonds6

About 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 92593920) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
PubChem CID92593920
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCCOc1ccc(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1OC
InChIInChI=1S/C23H26F3N3O3/c1-4-31-18-8-7-15(11-19(18)30-3)12-29-9-5-6-16(13-29)21-20-17(23(24,25)26)10-14(2)27-22(20)32-28-21/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3/t16-/m1/s1
InChIKeyRGLJYFDMAVPPEH-MRXNPFEDSA-N
XLogP5.34
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601256
6-methyl-3-[(3R)-1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92601282
3-(4-methoxyphenyl)-1-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
CID 92601102
[4-(methoxymethyl)phenyl]-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92601201
[5-[[4-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxyphenyl]methanol
CID 92588740
(3-ethyl-1,2-oxazol-5-yl)-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92589101
cyclopentyl-[(3S)-3-[6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 92601063
5-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128971167
2-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92588924
3-[[(3R)-3-[6-ethyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]methyl]-N-methylpyridin-2-amine
CID 92588669
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
CID 136519607

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (CID 92593920) is 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is CCOc1ccc(CN2CCC[C@@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)cc1OC.
What is the InChIKey of 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is RGLJYFDMAVPPEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-4-31-18-8-7-15(11-19(18)30-3)12-29-9-5-6-16(13-29)21-20-17(23(24,25)26)10-14(2)27-22(20)32-28-21/h7-8,10-11,16H,4-6,9,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 449.47 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 92593920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).