3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile

C23H20F3N5 — CID 90058374

IUPAC3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C23H20F3N5/c24-23(25,26)15-31-10-6-17(7-11-31)21-20(19-3-1-2-16(12-19)13-27)14-29-22(30-21)18-4-8-28-9-5-18/h1-5,8-9,12,14,17H,6-7,10-11,15H2
InChIKeyIXTHFFBZGGAVKJ-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.82
Rot. Bonds4

About 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile

3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile (PubChem CID 90058374) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile
PubChem CID90058374
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC Name3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C23H20F3N5/c24-23(25,26)15-31-10-6-17(7-11-31)21-20(19-3-1-2-16(12-19)13-27)14-29-22(30-21)18-4-8-28-9-5-18/h1-5,8-9,12,14,17H,6-7,10-11,15H2
InChIKeyIXTHFFBZGGAVKJ-UHFFFAOYSA-N
XLogP4.82
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile (CID 90058374) is 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile is N#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile?
The InChIKey is IXTHFFBZGGAVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5/c24-23(25,26)15-31-10-6-17(7-11-31)21-20(19-3-1-2-16(12-19)13-27)14-29-22(30-21)18-4-8-28-9-5-18/h1-5,8-9,12,14,17H,6-7,10-11,15H2.
What are the key properties of 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile?
3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile has a molecular weight of 423.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 90058374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).