6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

C23H21F4N3O3S — CID 174442090

IUPAC6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCc1c(S)cccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)(F)F)CC1
InChIInChI=1S/C23H21F4N3O3S/c1-12-16(4-3-5-17(12)34)29-6-8-30(9-7-29)20-15(24)10-13-19(18(20)23(25,26)27)28(2)11-14(21(13)31)22(32)33/h3-5,10-11,34H,6-9H2,1-2H3,(H,32,33)
InChIKeyGVOLJVJFEKOMPZ-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.32
Rot. Bonds3

About 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 174442090) has the molecular formula C23H21F4N3O3S and a molecular weight of 495.50 g/mol. Its IUPAC name is 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID174442090
Molecular FormulaC23H21F4N3O3S
Molecular Weight495.50 g/mol
Exact Mass495.12
IUPAC Name6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCc1c(S)cccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)(F)F)CC1
InChIInChI=1S/C23H21F4N3O3S/c1-12-16(4-3-5-17(12)34)29-6-8-30(9-7-29)20-15(24)10-13-19(18(20)23(25,26)27)28(2)11-14(21(13)31)22(32)33/h3-5,10-11,34H,6-9H2,1-2H3,(H,32,33)
InChIKeyGVOLJVJFEKOMPZ-UHFFFAOYSA-N
XLogP4.32
TPSA65.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 54410705
6-fluoro-1,8-dimethyl-7-[4-(2-methyliminopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 18337313
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-8-(methylaminomethyl)-4-oxoquinoline-3-carboxylic acid
CID 139783885
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
6,8-difluoro-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 1208020
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 14962325
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
6-fluoro-7-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]-8-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 58967119
1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 70458152
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid
CID 46190776

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 174442090) is 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is Cc1c(S)cccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2C(F)(F)F)CC1.
What is the InChIKey of 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is GVOLJVJFEKOMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3S/c1-12-16(4-3-5-17(12)34)29-6-8-30(9-7-29)20-15(24)10-13-19(18(20)23(25,26)27)28(2)11-14(21(13)31)22(32)33/h3-5,10-11,34H,6-9H2,1-2H3,(H,32,33).
What are the key properties of 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 495.50 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-7-[4-(2-methyl-3-sulfanylphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 174442090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).