8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile

C21H16F4N4O — CID 162664763

IUPAC8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(OC(F)F)cc(F)cc2c1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H16F4N4O/c22-14-9-15-19(18(10-14)30-21(24)25)27-12-13(11-26)20(15)29-7-5-28(6-8-29)17-4-2-1-3-16(17)23/h1-4,9-10,12,21H,5-8H2
InChIKeyMQUZIXVGJCRKES-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.31
Rot. Bonds4

About 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile

8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 162664763) has the molecular formula C21H16F4N4O and a molecular weight of 416.38 g/mol. Its IUPAC name is 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID162664763
Molecular FormulaC21H16F4N4O
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(OC(F)F)cc(F)cc2c1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H16F4N4O/c22-14-9-15-19(18(10-14)30-21(24)25)27-12-13(11-26)20(15)29-7-5-28(6-8-29)17-4-2-1-3-16(17)23/h1-4,9-10,12,21H,5-8H2
InChIKeyMQUZIXVGJCRKES-UHFFFAOYSA-N
XLogP4.31
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 162664763) is 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1cnc2c(OC(F)F)cc(F)cc2c1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is MQUZIXVGJCRKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O/c22-14-9-15-19(18(10-14)30-21(24)25)27-12-13(11-26)20(15)29-7-5-28(6-8-29)17-4-2-1-3-16(17)23/h1-4,9-10,12,21H,5-8H2.
What are the key properties of 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile?
8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 416.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethoxy)-6-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 162664763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).