6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

C21H23F3N4O — CID 46238539

IUPAC6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESCN1CCN(CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3
InChIKeyCWICZCHZPOSFKO-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.66
Rot. Bonds6

About 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (PubChem CID 46238539) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
PubChem CID46238539
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESCN1CCN(CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3
InChIKeyCWICZCHZPOSFKO-UHFFFAOYSA-N
XLogP3.66
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (CID 46238539) is 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is CN1CCN(CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The InChIKey is CWICZCHZPOSFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3.
What are the key properties of 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 404.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 46238539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).