5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile

C18H16BrF3N4O — CID 171702364

IUPAC5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cnc1N1CCCC(COc2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H16BrF3N4O/c19-14-6-13(8-23)17(25-9-14)26-5-1-2-12(10-26)11-27-15-3-4-24-16(7-15)18(20,21)22/h3-4,6-7,9,12H,1-2,5,10-11H2
InChIKeyAJWGCVWKMPNXLS-UHFFFAOYSA-N
MW441.25 g/mol
LogP4.42
Rot. Bonds4

About 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile

5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 171702364) has the molecular formula C18H16BrF3N4O and a molecular weight of 441.25 g/mol. Its IUPAC name is 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID171702364
Molecular FormulaC18H16BrF3N4O
Molecular Weight441.25 g/mol
Exact Mass440.05
IUPAC Name5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cnc1N1CCCC(COc2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H16BrF3N4O/c19-14-6-13(8-23)17(25-9-14)26-5-1-2-12(10-26)11-27-15-3-4-24-16(7-15)18(20,21)22/h3-4,6-7,9,12H,1-2,5,10-11H2
InChIKeyAJWGCVWKMPNXLS-UHFFFAOYSA-N
XLogP4.42
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 171702364) is 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(Br)cnc1N1CCCC(COc2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AJWGCVWKMPNXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N4O/c19-14-6-13(8-23)17(25-9-14)26-5-1-2-12(10-26)11-27-15-3-4-24-16(7-15)18(20,21)22/h3-4,6-7,9,12H,1-2,5,10-11H2.
What are the key properties of 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile?
5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 441.25 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171702364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).