3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile

C27H29FN4 — CID 71812248

IUPAC3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile
SMILESCC(C)(C)CN1CCC(c2nc(-c3ccc(F)cc3)ncc2-c2cccc(C#N)c2)CC1
InChIInChI=1S/C27H29FN4/c1-27(2,3)18-32-13-11-20(12-14-32)25-24(22-6-4-5-19(15-22)16-29)17-30-26(31-25)21-7-9-23(28)10-8-21/h4-10,15,17,20H,11-14,18H2,1-3H3
InChIKeyLRNWRUWMNSIYGG-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.05
Rot. Bonds4

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

3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile (PubChem CID 71812248) has the molecular formula C27H29FN4 and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile
PubChem CID71812248
Molecular FormulaC27H29FN4
Molecular Weight428.56 g/mol
Exact Mass428.24
IUPAC Name3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile
SMILESCC(C)(C)CN1CCC(c2nc(-c3ccc(F)cc3)ncc2-c2cccc(C#N)c2)CC1
InChIInChI=1S/C27H29FN4/c1-27(2,3)18-32-13-11-20(12-14-32)25-24(22-6-4-5-19(15-22)16-29)17-30-26(31-25)21-7-9-23(28)10-8-21/h4-10,15,17,20H,11-14,18H2,1-3H3
InChIKeyLRNWRUWMNSIYGG-UHFFFAOYSA-N
XLogP6.05
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile (CID 71812248) is 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile is CC(C)(C)CN1CCC(c2nc(-c3ccc(F)cc3)ncc2-c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile?
The InChIKey is LRNWRUWMNSIYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4/c1-27(2,3)18-32-13-11-20(12-14-32)25-24(22-6-4-5-19(15-22)16-29)17-30-26(31-25)21-7-9-23(28)10-8-21/h4-10,15,17,20H,11-14,18H2,1-3H3.
What are the key properties of 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile?
3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile has a molecular weight of 428.56 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 71812248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).