3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile

C19H24FN3O — CID 51106903

IUPAC3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCC1CCCN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C1
InChIInChI=1S/C19H24FN3O/c1-14-3-2-8-23(13-14)19(24)16-6-9-22(10-7-16)18-5-4-15(12-21)11-17(18)20/h4-5,11,14,16H,2-3,6-10,13H2,1H3
InChIKeyBHFXKMRZHQROSH-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.17
Rot. Bonds2

About 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile

3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile (PubChem CID 51106903) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
PubChem CID51106903
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile
SMILESCC1CCCN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C1
InChIInChI=1S/C19H24FN3O/c1-14-3-2-8-23(13-14)19(24)16-6-9-22(10-7-16)18-5-4-15(12-21)11-17(18)20/h4-5,11,14,16H,2-3,6-10,13H2,1H3
InChIKeyBHFXKMRZHQROSH-UHFFFAOYSA-N
XLogP3.17
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile (CID 51106903) is 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile is CC1CCCN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C1.
What is the InChIKey of 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile?
The InChIKey is BHFXKMRZHQROSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O/c1-14-3-2-8-23(13-14)19(24)16-6-9-22(10-7-16)18-5-4-15(12-21)11-17(18)20/h4-5,11,14,16H,2-3,6-10,13H2,1H3.
What are the key properties of 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile?
3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile has a molecular weight of 329.42 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 51106903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).