6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile

C17H18F2N4O2 — CID 60567902

IUPAC6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(OC(F)F)cc2c1N1CCN(CCO)CC1
InChIInChI=1S/C17H18F2N4O2/c18-17(19)25-13-1-2-15-14(9-13)16(12(10-20)11-21-15)23-5-3-22(4-6-23)7-8-24/h1-2,9,11,17,24H,3-8H2
InChIKeyWCQGICRNLHSBBM-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.82
Rot. Bonds5

About 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile

6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 60567902) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID60567902
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(OC(F)F)cc2c1N1CCN(CCO)CC1
InChIInChI=1S/C17H18F2N4O2/c18-17(19)25-13-1-2-15-14(9-13)16(12(10-20)11-21-15)23-5-3-22(4-6-23)7-8-24/h1-2,9,11,17,24H,3-8H2
InChIKeyWCQGICRNLHSBBM-UHFFFAOYSA-N
XLogP1.82
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 60567902) is 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCN(CCO)CC1.
What is the InChIKey of 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is WCQGICRNLHSBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c18-17(19)25-13-1-2-15-14(9-13)16(12(10-20)11-21-15)23-5-3-22(4-6-23)7-8-24/h1-2,9,11,17,24H,3-8H2.
What are the key properties of 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile?
6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 348.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 60567902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).