2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile

C21H20F3N3O2 — CID 118736963

IUPAC2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1CC(F)(F)F
InChIInChI=1S/C21H20F3N3O2/c1-14-6-7-17(29-19-10-15(12-25)8-9-26-19)13-27(14)20(28)18-5-3-2-4-16(18)11-21(22,23)24/h2-5,8-10,14,17H,6-7,11,13H2,1H3/t14-,17-/m1/s1
InChIKeyWPGDMZIDTJHBQV-RHSMWYFYSA-N
MW403.40 g/mol
LogP4.13
Rot. Bonds4

About 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile

2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 118736963) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID118736963
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1CC(F)(F)F
InChIInChI=1S/C21H20F3N3O2/c1-14-6-7-17(29-19-10-15(12-25)8-9-26-19)13-27(14)20(28)18-5-3-2-4-16(18)11-21(22,23)24/h2-5,8-10,14,17H,6-7,11,13H2,1H3/t14-,17-/m1/s1
InChIKeyWPGDMZIDTJHBQV-RHSMWYFYSA-N
XLogP4.13
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile 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-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 118736963) is 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1CC(F)(F)F.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is WPGDMZIDTJHBQV-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-14-6-7-17(29-19-10-15(12-25)8-9-26-19)13-27(14)20(28)18-5-3-2-4-16(18)11-21(22,23)24/h2-5,8-10,14,17H,6-7,11,13H2,1H3/t14-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 403.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[2-(2,2,2-trifluoroethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 118736963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).