2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

C20H19F2N3O3 — CID 118736962

IUPAC2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C20H19F2N3O3/c1-13-6-7-15(27-18-10-14(11-23)8-9-24-18)12-25(13)19(26)16-4-2-3-5-17(16)28-20(21)22/h2-5,8-10,13,15,20H,6-7,12H2,1H3/t13-,15-/m1/s1
InChIKeyJCDJUPCHHNRGJF-UKRRQHHQSA-N
MW387.39 g/mol
LogP3.63
Rot. Bonds5

About 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile

2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 118736962) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID118736962
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C20H19F2N3O3/c1-13-6-7-15(27-18-10-14(11-23)8-9-24-18)12-25(13)19(26)16-4-2-3-5-17(16)28-20(21)22/h2-5,8-10,13,15,20H,6-7,12H2,1H3/t13-,15-/m1/s1
InChIKeyJCDJUPCHHNRGJF-UKRRQHHQSA-N
XLogP3.63
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile with MolForge

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Related Compounds

US9546152, example 62
CID 74221626
US9546152, example 16
CID 74222326
US9546152, example 19
CID 74222402
US9546152, example 17
CID 74222327
US9546152, example 23
CID 74222406
US9546152, example 29
CID 74222492
1-Isonicotinoyl-4-(2-methoxybenzoyl)piperazine
CID 717212
(2-Ethoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4878784
(E)-3-(dimethylamino)-2-{[2-(2-methylphenoxy)-3-pyridinyl]carbonyl}-2-propenenitrile
CID 6517665
methyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
CID 118736959
ethyl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
CID 118736960
propan-2-yl 2-[(2R,5R)-5-[(4-cyano-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]benzoate
CID 118736961

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile (CID 118736962) is 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1OC(F)F.
What is the InChIKey of 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is JCDJUPCHHNRGJF-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-13-6-7-15(27-18-10-14(11-23)8-9-24-18)12-25(13)19(26)16-4-2-3-5-17(16)28-20(21)22/h2-5,8-10,13,15,20H,6-7,12H2,1H3/t13-,15-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile?
2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 387.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[2-(difluoromethoxy)benzoyl]-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 118736962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).