6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium

C23H21F4N4O+ — CID 143576359

IUPAC6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C#[NH+])cn3Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H20F4N4O/c1-29-5-7-30(8-6-29)21-11-20-18(10-19(21)24)22(32)16(12-28)14-31(20)13-15-3-2-4-17(9-15)23(25,26)27/h2-4,9-11,14H,5-8,13H2,1H3/p+1
InChIKeyXHPMPYZQQUDQKR-UHFFFAOYSA-O
MW445.44 g/mol
LogP2.08
Rot. Bonds3

About 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium

6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium (PubChem CID 143576359) has the molecular formula C23H21F4N4O+ and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium.

Molecular Properties

Compound Name6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium
PubChem CID143576359
Molecular FormulaC23H21F4N4O+
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(C#[NH+])cn3Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H20F4N4O/c1-29-5-7-30(8-6-29)21-11-20-18(10-19(21)24)22(32)16(12-28)14-31(20)13-15-3-2-4-17(9-15)23(25,26)27/h2-4,9-11,14H,5-8,13H2,1H3/p+1
InChIKeyXHPMPYZQQUDQKR-UHFFFAOYSA-O
XLogP2.08
TPSA52.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium with MolForge

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Related Compounds

7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 71157953
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14421193
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 23210440
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 97032687
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
3-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 170864386
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-[(E)-3-oxo-3-phenylprop-1-enyl]quinolin-4-one
CID 163450120
ethyl [1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] carbonate
CID 70471245
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one
CID 20905202

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium?
The IUPAC name of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium (CID 143576359) is 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium.
What is the SMILES notation for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium?
The canonical SMILES for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium is CN1CCN(c2cc3c(cc2F)c(=O)c(C#[NH+])cn3Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium?
The InChIKey is XHPMPYZQQUDQKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F4N4O/c1-29-5-7-30(8-6-29)21-11-20-18(10-19(21)24)22(32)16(12-28)14-31(20)13-15-3-2-4-17(9-15)23(25,26)27/h2-4,9-11,14H,5-8,13H2,1H3/p+1.
What are the key properties of 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium?
6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium has a molecular weight of 445.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrilium is sourced from PubChem (CID 143576359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).