[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone

C19H25F2N5O3 — CID 121314145

IUPAC[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1cccnc1OCC(F)F
InChIInChI=1S/C19H25F2N5O3/c1-12-6-7-13(26-23-9-15(24-26)19(2,3)28)10-25(12)18(27)14-5-4-8-22-17(14)29-11-16(20)21/h4-5,8-9,12-13,16,28H,6-7,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyMNJRRESBNIIDBQ-CHWSQXEVSA-N
MW409.44 g/mol
LogP2.41
Rot. Bonds6

About [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone

[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314145) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314145
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC Name[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1cccnc1OCC(F)F
InChIInChI=1S/C19H25F2N5O3/c1-12-6-7-13(26-23-9-15(24-26)19(2,3)28)10-25(12)18(27)14-5-4-8-22-17(14)29-11-16(20)21/h4-5,8-9,12-13,16,28H,6-7,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyMNJRRESBNIIDBQ-CHWSQXEVSA-N
XLogP2.41
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,5R)-2-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291876
[4,4-Difluoro-3-[5-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90286502
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]methanone
CID 90405964
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 25125517
[(2R,5R)-2-methyl-5-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212746
2-(3-Fluoro-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]oxy}pyridin-4-yl)propan-2-ol
CID 86298042
(3-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)methanone
CID 90404091
((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)(6-methyl-3-(2H-1,2,3-triazol-2-yl)pyridin-2-yl)methanone
CID 90405156
((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)(5-methyl-3-(2H-1,2,3-triazol-2-yl)pyridin-2-yl)methanone
CID 90405337
(2-(2H-1,2,3-triazol-2-yl)phenyl)((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)methanone
CID 90405638
(2-(2H-1,2,3-triazol-2-yl)phenyl)((2S,3R)-3-((3-fluoro-5-(trifluoromethyl)pyridin-2-yl)oxy)-2-methylpiperidin-1-yl)methanone
CID 117630399
((2S,3R)-3-((3-fluoro-5-(trifluoromethyl)pyridin-2-yl)oxy)-2-methylpiperidin-1-yl)(6-methyl-3-(2H-1,2,3-triazol-2-yl)pyridin-2-yl)methanone
CID 117630429

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314145) is [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1cccnc1OCC(F)F.
What is the InChIKey of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is MNJRRESBNIIDBQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-12-6-7-13(26-23-9-15(24-26)19(2,3)28)10-25(12)18(27)14-5-4-8-22-17(14)29-11-16(20)21/h4-5,8-9,12-13,16,28H,6-7,10-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 409.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).