4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine

C22H25F2N3O2 — CID 110218683

IUPAC4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
SMILESCOc1ccc(C)cc1CN1CCCC(c2cc(C(F)F)c3c(C)noc3n2)C1
InChIInChI=1S/C22H25F2N3O2/c1-13-6-7-19(28-3)16(9-13)12-27-8-4-5-15(11-27)18-10-17(21(23)24)20-14(2)26-29-22(20)25-18/h6-7,9-10,15,21H,4-5,8,11-12H2,1-3H3
InChIKeySKLNZDQZGONJHJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.17
Rot. Bonds5

About 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine

4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 110218683) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
PubChem CID110218683
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
SMILESCOc1ccc(C)cc1CN1CCCC(c2cc(C(F)F)c3c(C)noc3n2)C1
InChIInChI=1S/C22H25F2N3O2/c1-13-6-7-19(28-3)16(9-13)12-27-8-4-5-15(11-27)18-10-17(21(23)24)20-14(2)26-29-22(20)25-18/h6-7,9-10,15,21H,4-5,8,11-12H2,1-3H3
InChIKeySKLNZDQZGONJHJ-UHFFFAOYSA-N
XLogP5.17
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 92599356
1-[(3R)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 92556322
4-(difluoromethyl)-6-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 110217753
5-[[3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methyl]-N,N-dimethylpyrimidin-2-amine
CID 110217751
1-[3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 110217709
2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]pyrazine
CID 95833193
1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92599629
6-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92599770
[(3R)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92599322
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
7-(difluoromethyl)-5-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92601814
4-methoxy-3-[[3-(3-methylphenyl)piperidin-1-yl]methyl]phenol
CID 131924193

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine (CID 110218683) is 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine is COc1ccc(C)cc1CN1CCCC(c2cc(C(F)F)c3c(C)noc3n2)C1.
What is the InChIKey of 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is SKLNZDQZGONJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-13-6-7-19(28-3)16(9-13)12-27-8-4-5-15(11-27)18-10-17(21(23)24)20-14(2)26-29-22(20)25-18/h6-7,9-10,15,21H,4-5,8,11-12H2,1-3H3.
What are the key properties of 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 401.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 110218683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).