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

C21H22F3N3O2 — CID 92601256

IUPAC3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCOc1cccc(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1
InChIInChI=1S/C21H22F3N3O2/c1-13-9-17(21(22,23)24)18-19(26-29-20(18)25-13)15-6-4-8-27(12-15)11-14-5-3-7-16(10-14)28-2/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyJUQSXCZCBFQKIE-HNNXBMFYSA-N
MW405.42 g/mol
LogP4.94
Rot. Bonds4

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

3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 92601256) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
PubChem CID92601256
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCOc1cccc(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1
InChIInChI=1S/C21H22F3N3O2/c1-13-9-17(21(22,23)24)18-19(26-29-20(18)25-13)15-6-4-8-27(12-15)11-14-5-3-7-16(10-14)28-2/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyJUQSXCZCBFQKIE-HNNXBMFYSA-N
XLogP4.94
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92593920
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
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-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110233954
(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
[3-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 92599802
3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-N-propan-2-yl-1,2-oxazole-5-carboxamide
CID 95813060
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 75462107
N-[(4-methoxyphenyl)methyl]-3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 92596071

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (CID 92601256) is 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is COc1cccc(CN2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c1.
What is the InChIKey of 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is JUQSXCZCBFQKIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-13-9-17(21(22,23)24)18-19(26-29-20(18)25-13)15-6-4-8-27(12-15)11-14-5-3-7-16(10-14)28-2/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 405.42 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-6-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 92601256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).