4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

C25H36FN5O — CID 156856732

IUPAC4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(F)(CCN3CCCCC3)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H36FN5O/c26-25(8-17-29-13-2-1-3-14-29)9-18-31(19-10-25)23(32)24(21-27)6-15-30(16-7-24)20-22-4-11-28-12-5-22/h4-5,11-12H,1-3,6-10,13-20H2
InChIKeyBNTRAQVFKUJOLU-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.39
Rot. Bonds6

About 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (PubChem CID 156856732) has the molecular formula C25H36FN5O and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
PubChem CID156856732
Molecular FormulaC25H36FN5O
Molecular Weight441.60 g/mol
Exact Mass441.29
IUPAC Name4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(F)(CCN3CCCCC3)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H36FN5O/c26-25(8-17-29-13-2-1-3-14-29)9-18-31(19-10-25)23(32)24(21-27)6-15-30(16-7-24)20-22-4-11-28-12-5-22/h4-5,11-12H,1-3,6-10,13-20H2
InChIKeyBNTRAQVFKUJOLU-UHFFFAOYSA-N
XLogP3.39
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (CID 156856732) is 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is N#CC1(C(=O)N2CCC(F)(CCN3CCCCC3)CC2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is BNTRAQVFKUJOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O/c26-25(8-17-29-13-2-1-3-14-29)9-18-31(19-10-25)23(32)24(21-27)6-15-30(16-7-24)20-22-4-11-28-12-5-22/h4-5,11-12H,1-3,6-10,13-20H2.
What are the key properties of 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 441.60 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-4-(2-piperidin-1-ylethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 156856732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).