5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

C23H25F2N3O — CID 134229295

IUPAC5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESCC1CC(c2ccc(C#N)c3ncccc23)CN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C23H25F2N3O/c1-15-11-18(19-5-4-17(12-26)21-20(19)3-2-10-27-21)14-28(13-15)22(29)16-6-8-23(24,25)9-7-16/h2-5,10,15-16,18H,6-9,11,13-14H2,1H3
InChIKeySRRQMJVVJSACFF-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.88
Rot. Bonds2

About 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 134229295) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
PubChem CID134229295
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
SMILESCC1CC(c2ccc(C#N)c3ncccc23)CN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C23H25F2N3O/c1-15-11-18(19-5-4-17(12-26)21-20(19)3-2-10-27-21)14-28(13-15)22(29)16-6-8-23(24,25)9-7-16/h2-5,10,15-16,18H,6-9,11,13-14H2,1H3
InChIKeySRRQMJVVJSACFF-UHFFFAOYSA-N
XLogP4.88
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (CID 134229295) is 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is CC1CC(c2ccc(C#N)c3ncccc23)CN(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is SRRQMJVVJSACFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-15-11-18(19-5-4-17(12-26)21-20(19)3-2-10-27-21)14-28(13-15)22(29)16-6-8-23(24,25)9-7-16/h2-5,10,15-16,18H,6-9,11,13-14H2,1H3.
What are the key properties of 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?
5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 397.47 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,4-difluorocyclohexanecarbonyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 134229295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).