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

C21H20F3N3O2 — CID 74222327

IUPAC3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H20F3N3O2/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)21(22,23)24/h3-6,9-10,13,16H,7-8,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyKHCMVIHRDMAXLD-CZUORRHYSA-N
MW403.40 g/mol
LogP4.35
Rot. Bonds3

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

3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 74222327) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID74222327
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C21H20F3N3O2/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)21(22,23)24/h3-6,9-10,13,16H,7-8,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyKHCMVIHRDMAXLD-CZUORRHYSA-N
XLogP4.35
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile (CID 74222327) is 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is KHCMVIHRDMAXLD-CZUORRHYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/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)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-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile?
3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 403.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methyl-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 74222327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).