[(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H25F2N5O3 — CID 86281448

IUPAC[(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(C(C)(O)C(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H25F2N5O3/c1-15-7-8-17(33-20-13-16(9-10-26-20)23(2,32)22(24)25)14-29(15)21(31)18-5-3-4-6-19(18)30-27-11-12-28-30/h3-6,9-13,15,17,22,32H,7-8,14H2,1-2H3/t15-,17-,23?/m1/s1
InChIKeyOFKWORXMYMASRO-XRUGMTJOSA-N
MW457.48 g/mol
LogP3.21
Rot. Bonds6

About [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86281448) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86281448
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name[(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(C(C)(O)C(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C23H25F2N5O3/c1-15-7-8-17(33-20-13-16(9-10-26-20)23(2,32)22(24)25)14-29(15)21(31)18-5-3-4-6-19(18)30-27-11-12-28-30/h3-6,9-13,15,17,22,32H,7-8,14H2,1-2H3/t15-,17-,23?/m1/s1
InChIKeyOFKWORXMYMASRO-XRUGMTJOSA-N
XLogP3.21
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]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 [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86281448) is [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cc(C(C)(O)C(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is OFKWORXMYMASRO-XRUGMTJOSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-15-7-8-17(33-20-13-16(9-10-26-20)23(2,32)22(24)25)14-29(15)21(31)18-5-3-4-6-19(18)30-27-11-12-28-30/h3-6,9-13,15,17,22,32H,7-8,14H2,1-2H3/t15-,17-,23?/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 457.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86281448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).