6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile

C17H17F3N4O — CID 135272132

IUPAC6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile
SMILESCOc1ccc2nc(C(F)(F)F)c(C#N)c(N3CCN(C)CC3)c2c1
InChIInChI=1S/C17H17F3N4O/c1-23-5-7-24(8-6-23)15-12-9-11(25-2)3-4-14(12)22-16(13(15)10-21)17(18,19)20/h3-4,9H,5-8H2,1-2H3
InChIKeyUZWWNOKRNHUKNE-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.89
Rot. Bonds2

About 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile

6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile (PubChem CID 135272132) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile
PubChem CID135272132
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile
SMILESCOc1ccc2nc(C(F)(F)F)c(C#N)c(N3CCN(C)CC3)c2c1
InChIInChI=1S/C17H17F3N4O/c1-23-5-7-24(8-6-23)15-12-9-11(25-2)3-4-14(12)22-16(13(15)10-21)17(18,19)20/h3-4,9H,5-8H2,1-2H3
InChIKeyUZWWNOKRNHUKNE-UHFFFAOYSA-N
XLogP2.89
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile (CID 135272132) is 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile is COc1ccc2nc(C(F)(F)F)c(C#N)c(N3CCN(C)CC3)c2c1.
What is the InChIKey of 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile?
The InChIKey is UZWWNOKRNHUKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-23-5-7-24(8-6-23)15-12-9-11(25-2)3-4-14(12)22-16(13(15)10-21)17(18,19)20/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile?
6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile has a molecular weight of 350.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinoline-3-carbonitrile is sourced from PubChem (CID 135272132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).