[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone

C21H27F2N3O4 — CID 121378798

IUPAC[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone
SMILESCc1oc(C[C@H]2CCCCN2C(=O)c2cccnc2OCC(F)F)nc1C(C)(C)O
InChIInChI=1S/C21H27F2N3O4/c1-13-18(21(2,3)28)25-17(30-13)11-14-7-4-5-10-26(14)20(27)15-8-6-9-24-19(15)29-12-16(22)23/h6,8-9,14,16,28H,4-5,7,10-12H2,1-3H3/t14-/m1/s1
InChIKeyUGWLUPMMVNBOAD-CQSZACIVSA-N
MW423.46 g/mol
LogP3.49
Rot. Bonds7

About [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone

[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 121378798) has the molecular formula C21H27F2N3O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone
PubChem CID121378798
Molecular FormulaC21H27F2N3O4
Molecular Weight423.46 g/mol
Exact Mass423.20
IUPAC Name[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone
SMILESCc1oc(C[C@H]2CCCCN2C(=O)c2cccnc2OCC(F)F)nc1C(C)(C)O
InChIInChI=1S/C21H27F2N3O4/c1-13-18(21(2,3)28)25-17(30-13)11-14-7-4-5-10-26(14)20(27)15-8-6-9-24-19(15)29-12-16(22)23/h6,8-9,14,16,28H,4-5,7,10-12H2,1-3H3/t14-/m1/s1
InChIKeyUGWLUPMMVNBOAD-CQSZACIVSA-N
XLogP3.49
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

6-[2-[3-[4-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
CID 24799113
2-Methyl-3-(6-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)propanoic acid
CID 44419822
(3-ethoxy-6-methylpyridin-2-yl)((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)methanone
CID 117630025
US9828368, Example 39
CID 117858071
US9828368, Example 38
CID 117858076
US9828368, Example 28
CID 117858133
((2R,5R)-5-(5-(2-Hydroxypropan-2-yl)isoxazol-3-yl)-2-methylpiperidin-1-yl)(2-(2,2,2-trifluoroethoxy)pyridin-3-yl)methanone
CID 121305899
((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-(2,2,2-trifluoroethoxy)pyridin-3-yl)methanone
CID 121314098
2-{5-mMethyl-2-[(3R,6R)-6-methyl-1-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbonyl}piperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314099
2-{2-[(3R,6R)-1-{[2-(2,2-Difluoroethoxy)pyridin-3-yl]carbonyl}-6-methylpiperidin-3-yl]-5-methyl-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314113
(2-(2,2-Difluoroethoxy)pyridin-3-yl)((2R,5R)-5-(4-(2-hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)methanone
CID 121314145
US10435398, Example 13
CID 121315677

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone (CID 121378798) is [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone is Cc1oc(C[C@H]2CCCCN2C(=O)c2cccnc2OCC(F)F)nc1C(C)(C)O.
What is the InChIKey of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is UGWLUPMMVNBOAD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27F2N3O4/c1-13-18(21(2,3)28)25-17(30-13)11-14-7-4-5-10-26(14)20(27)15-8-6-9-24-19(15)29-12-16(22)23/h6,8-9,14,16,28H,4-5,7,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone?
[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 423.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 121378798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).