4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

C25H34FN5O2 — CID 156856765

IUPAC4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(F)(CCN3C4COCC3C4)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H34FN5O2/c26-25(7-14-31-21-15-22(31)18-33-17-21)5-12-30(13-6-25)23(32)24(19-27)3-10-29(11-4-24)16-20-1-8-28-9-2-20/h1-2,8-9,21-22H,3-7,10-18H2
InChIKeyHJVFHUHQFUZMFD-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.38
Rot. Bonds6

About 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile

4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (PubChem CID 156856765) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
PubChem CID156856765
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(F)(CCN3C4COCC3C4)CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H34FN5O2/c26-25(7-14-31-21-15-22(31)18-33-17-21)5-12-30(13-6-25)23(32)24(19-27)3-10-29(11-4-24)16-20-1-8-28-9-2-20/h1-2,8-9,21-22H,3-7,10-18H2
InChIKeyHJVFHUHQFUZMFD-UHFFFAOYSA-N
XLogP2.38
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile (CID 156856765) is 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is N#CC1(C(=O)N2CCC(F)(CCN3C4COCC3C4)CC2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
The InChIKey is HJVFHUHQFUZMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c26-25(7-14-31-21-15-22(31)18-33-17-21)5-12-30(13-6-25)23(32)24(19-27)3-10-29(11-4-24)16-20-1-8-28-9-2-20/h1-2,8-9,21-22H,3-7,10-18H2.
What are the key properties of 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile?
4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile has a molecular weight of 455.58 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 156856765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).