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

C22H25F2N3O3 — CID 92599356

IUPAC4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
SMILESCOc1ccc(CN2CCC[C@H](c3cc(C(F)F)c4c(C)noc4n3)C2)c(OC)c1
InChIInChI=1S/C22H25F2N3O3/c1-13-20-17(21(23)24)10-18(25-22(20)30-26-13)14-5-4-8-27(11-14)12-15-6-7-16(28-2)9-19(15)29-3/h6-7,9-10,14,21H,4-5,8,11-12H2,1-3H3/t14-/m0/s1
InChIKeyQDCHAYJSGDNBIY-AWEZNQCLSA-N
MW417.46 g/mol
LogP4.87
Rot. Bonds6

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

4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 92599356) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
PubChem CID92599356
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
SMILESCOc1ccc(CN2CCC[C@H](c3cc(C(F)F)c4c(C)noc4n3)C2)c(OC)c1
InChIInChI=1S/C22H25F2N3O3/c1-13-20-17(21(23)24)10-18(25-22(20)30-26-13)14-5-4-8-27(11-14)12-15-6-7-16(28-2)9-19(15)29-3/h6-7,9-10,14,21H,4-5,8,11-12H2,1-3H3/t14-/m0/s1
InChIKeyQDCHAYJSGDNBIY-AWEZNQCLSA-N
XLogP4.87
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(difluoromethyl)-6-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 110218683
4-(difluoromethyl)-6-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 110217753
4-(difluoromethyl)-6-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 92599755
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-[(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
1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 92599610
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
6-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
CID 92599770
(2-tert-butylpyrimidin-5-yl)-[(3S)-3-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]methanone
CID 92599292
2-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 92594818
1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797
[(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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine (CID 92599356) is 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine is COc1ccc(CN2CCC[C@H](c3cc(C(F)F)c4c(C)noc4n3)C2)c(OC)c1.
What is the InChIKey of 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is QDCHAYJSGDNBIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-13-20-17(21(23)24)10-18(25-22(20)30-26-13)14-5-4-8-27(11-14)12-15-6-7-16(28-2)9-19(15)29-3/h6-7,9-10,14,21H,4-5,8,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine?
4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 417.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 92599356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).