6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile

C18H15F3N6 — CID 100672240

IUPAC6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C18H15F3N6/c19-14-7-13-17(16(21)15(14)20)23-9-12(8-22)18(13)26-4-1-11(2-5-26)10-27-6-3-24-25-27/h3,6-7,9,11H,1-2,4-5,10H2
InChIKeyAIOPHZSZMIJCMV-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.03
Rot. Bonds3

About 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile

6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile (PubChem CID 100672240) has the molecular formula C18H15F3N6 and a molecular weight of 372.35 g/mol. Its IUPAC name is 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile
PubChem CID100672240
Molecular FormulaC18H15F3N6
Molecular Weight372.35 g/mol
Exact Mass372.13
IUPAC Name6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C18H15F3N6/c19-14-7-13-17(16(21)15(14)20)23-9-12(8-22)18(13)26-4-1-11(2-5-26)10-27-6-3-24-25-27/h3,6-7,9,11H,1-2,4-5,10H2
InChIKeyAIOPHZSZMIJCMV-UHFFFAOYSA-N
XLogP3.03
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile (CID 100672240) is 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile is N#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCC(Cn2ccnn2)CC1.
What is the InChIKey of 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile?
The InChIKey is AIOPHZSZMIJCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6/c19-14-7-13-17(16(21)15(14)20)23-9-12(8-22)18(13)26-4-1-11(2-5-26)10-27-6-3-24-25-27/h3,6-7,9,11H,1-2,4-5,10H2.
What are the key properties of 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile?
6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile has a molecular weight of 372.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-4-[4-(triazol-1-ylmethyl)piperidin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 100672240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).