4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile

C25H22F3N3O — CID 127027039

IUPAC4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)21-7-5-20(6-8-21)24-23(19-3-1-17(14-29)2-4-19)13-22(15-31-24)32-16-18-9-11-30-12-10-18/h1-8,13,15,18,30H,9-12,16H2
InChIKeyURSFJBVFWHGGHN-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.68
Rot. Bonds5

About 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile

4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile (PubChem CID 127027039) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile
PubChem CID127027039
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)21-7-5-20(6-8-21)24-23(19-3-1-17(14-29)2-4-19)13-22(15-31-24)32-16-18-9-11-30-12-10-18/h1-8,13,15,18,30H,9-12,16H2
InChIKeyURSFJBVFWHGGHN-UHFFFAOYSA-N
XLogP5.68
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile (CID 127027039) is 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile?
The InChIKey is URSFJBVFWHGGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c26-25(27,28)21-7-5-20(6-8-21)24-23(19-3-1-17(14-29)2-4-19)13-22(15-31-24)32-16-18-9-11-30-12-10-18/h1-8,13,15,18,30H,9-12,16H2.
What are the key properties of 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile?
4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile has a molecular weight of 437.47 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(piperidin-4-ylmethoxy)-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 127027039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).