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

C21H20F3N3O3 — CID 74221626

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C21H20F3N3O3/c1-13-7-8-16(29-19-14(2)15(11-25)9-10-26-19)12-27(13)20(28)17-5-3-4-6-18(17)30-21(22,23)24/h3-6,9-10,13,16H,7-8,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyOBVPEWXALAKGHS-CZUORRHYSA-N
MW419.40 g/mol
LogP4.23
Rot. Bonds4

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

3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74221626) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74221626
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C21H20F3N3O3/c1-13-7-8-16(29-19-14(2)15(11-25)9-10-26-19)12-27(13)20(28)17-5-3-4-6-18(17)30-21(22,23)24/h3-6,9-10,13,16H,7-8,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyOBVPEWXALAKGHS-CZUORRHYSA-N
XLogP4.23
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74221626) is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is OBVPEWXALAKGHS-CZUORRHYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-7-8-16(29-19-14(2)15(11-25)9-10-26-19)12-27(13)20(28)17-5-3-4-6-18(17)30-21(22,23)24/h3-6,9-10,13,16H,7-8,12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 419.40 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74221626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).