5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C24H25F3N4O — CID 170067326

IUPAC5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CCC(c3ccc(N4CCC(C=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O/c25-24(26,27)22-13-21(15-29-23(22)14-28)31-11-7-19(8-12-31)18-1-3-20(4-2-18)30-9-5-17(16-32)6-10-30/h1-4,13,15-17,19H,5-12H2
InChIKeyZDAREBKMHGPOPP-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.77
Rot. Bonds4

About 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 170067326) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID170067326
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CCC(c3ccc(N4CCC(C=O)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H25F3N4O/c25-24(26,27)22-13-21(15-29-23(22)14-28)31-11-7-19(8-12-31)18-1-3-20(4-2-18)30-9-5-17(16-32)6-10-30/h1-4,13,15-17,19H,5-12H2
InChIKeyZDAREBKMHGPOPP-UHFFFAOYSA-N
XLogP4.77
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 170067326) is 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2CCC(c3ccc(N4CCC(C=O)CC4)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is ZDAREBKMHGPOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O/c25-24(26,27)22-13-21(15-29-23(22)14-28)31-11-7-19(8-12-31)18-1-3-20(4-2-18)30-9-5-17(16-32)6-10-30/h1-4,13,15-17,19H,5-12H2.
What are the key properties of 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 442.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-formylpiperidin-1-yl)phenyl]piperidin-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 170067326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).