methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate

C24H24F3N3O3 — CID 135127200

IUPACmethyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C24H24F3N3O3/c1-15-11-19-21(28-13-20(22(19)31)23(32)33-2)12-16(15)14-29-7-9-30(10-8-29)18-5-3-17(4-6-18)24(25,26)27/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,31)
InChIKeyNRGYCLBLMROGTB-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.96
Rot. Bonds4

About methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate

methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate (PubChem CID 135127200) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
PubChem CID135127200
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Namemethyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(C)cc2c1=O
InChIInChI=1S/C24H24F3N3O3/c1-15-11-19-21(28-13-20(22(19)31)23(32)33-2)12-16(15)14-29-7-9-30(10-8-29)18-5-3-17(4-6-18)24(25,26)27/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,31)
InChIKeyNRGYCLBLMROGTB-UHFFFAOYSA-N
XLogP3.96
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

Temafloxacin
CID 60021
Amquinate
CID 28414
Ethyl 4-hydroxybenzo(h)quinoline-3-carboxylate
CID 613604
6-Benzyl-3-ethoxycarbonyl-4-quinolone
CID 11529633
Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-3-carboxylate
CID 2737196
Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate
CID 97019
propyl 6-benzyl-4-oxo-1H-quinoline-3-carboxylate
CID 11594914
methyl 6-butyl-4-oxo-1H-quinoline-3-carboxylate
CID 113716445
methyl 6-methyl-4-oxo-7-[(4-phenylpiperazin-1-yl)methyl]-1H-quinoline-3-carboxylate
CID 135126779
methyl 7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126780
methyl 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 135126781
methyl 4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate
CID 135127193

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate (CID 135127200) is methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(C)cc2c1=O.
What is the InChIKey of methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate?
The InChIKey is NRGYCLBLMROGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-15-11-19-21(28-13-20(22(19)31)23(32)33-2)12-16(15)14-29-7-9-30(10-8-29)18-5-3-17(4-6-18)24(25,26)27/h3-6,11-13H,7-10,14H2,1-2H3,(H,28,31).
What are the key properties of methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate?
methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-oxo-7-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-quinoline-3-carboxylate is sourced from PubChem (CID 135127200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).