4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile

C20H20F3N3O2 — CID 133497706

IUPAC4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c(C#N)c(C)n1
InChIInChI=1S/C20H20F3N3O2/c1-13-10-18(17(12-24)14(2)25-13)26-8-6-19(27,7-9-26)15-4-3-5-16(11-15)28-20(21,22)23/h3-5,10-11,27H,6-9H2,1-2H3
InChIKeySWOSBOVWVRYUPX-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.96
Rot. Bonds3

About 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile

4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 133497706) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
PubChem CID133497706
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c(C#N)c(C)n1
InChIInChI=1S/C20H20F3N3O2/c1-13-10-18(17(12-24)14(2)25-13)26-8-6-19(27,7-9-26)15-4-3-5-16(11-15)28-20(21,22)23/h3-5,10-11,27H,6-9H2,1-2H3
InChIKeySWOSBOVWVRYUPX-UHFFFAOYSA-N
XLogP3.96
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile (CID 133497706) is 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile is Cc1cc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c(C#N)c(C)n1.
What is the InChIKey of 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is SWOSBOVWVRYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-13-10-18(17(12-24)14(2)25-13)26-8-6-19(27,7-9-26)15-4-3-5-16(11-15)28-20(21,22)23/h3-5,10-11,27H,6-9H2,1-2H3.
What are the key properties of 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 391.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 133497706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).