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

C20H27F2N5O3 — CID 121314113

IUPAC[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3OCC(F)F)C2)nc1C(C)(C)O
InChIInChI=1S/C20H27F2N5O3/c1-12-7-8-14(27-24-13(2)17(25-27)20(3,4)29)10-26(12)19(28)15-6-5-9-23-18(15)30-11-16(21)22/h5-6,9,12,14,16,29H,7-8,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyCGZOWHFTDDIVLS-TZMCWYRMSA-N
MW423.46 g/mol
LogP2.72
Rot. Bonds6

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

[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314113) has the molecular formula C20H27F2N5O3 and a molecular weight of 423.46 g/mol. Its IUPAC name is [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-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)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314113
Molecular FormulaC20H27F2N5O3
Molecular Weight423.46 g/mol
Exact Mass423.21
IUPAC Name[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESCc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3OCC(F)F)C2)nc1C(C)(C)O
InChIInChI=1S/C20H27F2N5O3/c1-12-7-8-14(27-24-13(2)17(25-27)20(3,4)29)10-26(12)19(28)15-6-5-9-23-18(15)30-11-16(21)22/h5-6,9,12,14,16,29H,7-8,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyCGZOWHFTDDIVLS-TZMCWYRMSA-N
XLogP2.72
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-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)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314113) is [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-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)-5-methyltriazol-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)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone is Cc1nn([C@@H]2CC[C@@H](C)N(C(=O)c3cccnc3OCC(F)F)C2)nc1C(C)(C)O.
What is the InChIKey of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is CGZOWHFTDDIVLS-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H27F2N5O3/c1-12-7-8-14(27-24-13(2)17(25-27)20(3,4)29)10-26(12)19(28)15-6-5-9-23-18(15)30-11-16(21)22/h5-6,9,12,14,16,29H,7-8,10-11H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of [2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone?
[2-(2,2-difluoroethoxy)-3-pyridinyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 423.46 g/mol, XLogP of 2.72, 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)-5-methyltriazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).