carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one

C88H68ClF21N12O11 — CID 159583956

IUPACcarbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(OC(F)(F)F)ccc4n2)CC1)O3.FC(F)(F)Oc1ccc2nc(Cl)ccc2c1.FC(F)(F)Oc1ccc2nc(N3CCNCC3)ccc2c1.FC(F)(F)Oc1ccc2ncccc2c1.Nc1ccc(F)cc1.O=C(F)F.O=c1ccc2cc(OC(F)(F)F)ccc2[nH]1.[O-][n+]1cccc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C27H25F3N4O3.C14H14F3N3O.C10H5ClF3NO.2C10H6F3NO2.C10H6F3NO.C6H6FN.CF2O/c1-17-2-5-21-23(31-17)7-8-24-26(21)36-20(16-35-24)15-33-10-12-34(13-11-33)25-9-3-18-14-19(37-27(28,29)30)4-6-22(18)32-25;15-14(16,17)21-11-2-3-12-10(9-11)1-4-13(19-12)20-7-5-18-6-8-20;11-9-4-1-6-5-7(16-10(12,13)14)2-3-8(6)15-9;11-10(12,13)16-7-2-3-8-6(5-7)1-4-9(15)14-8;11-10(12,13)16-8-3-4-9-7(6-8)2-1-5-14(9)15;11-10(12,13)15-8-3-4-9-7(6-8)2-1-5-14-9;7-5-1-3-6(8)4-2-5;2-1(3)4/h2-9,14,20H,10-13,15-16H2,1H3;1-4,9,18H,5-8H2;1-5H;1-5H,(H,14,15);1-6H;1-6H;1-4H,8H2;/t20-;;;;;;;/m0......./s1
InChIKeyMJJJZWBAZQVPEX-BGARCGKWSA-N
MW1904.00 g/mol
LogP21.67
Rot. Bonds10

About carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one

carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one (PubChem CID 159583956) has the molecular formula C88H68ClF21N12O11 and a molecular weight of 1904.00 g/mol. Its IUPAC name is carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one.

Molecular Properties

Compound Namecarbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one
PubChem CID159583956
Molecular FormulaC88H68ClF21N12O11
Molecular Weight1904.00 g/mol
Exact Mass1902.45
IUPAC Namecarbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(OC(F)(F)F)ccc4n2)CC1)O3.FC(F)(F)Oc1ccc2nc(Cl)ccc2c1.FC(F)(F)Oc1ccc2nc(N3CCNCC3)ccc2c1.FC(F)(F)Oc1ccc2ncccc2c1.Nc1ccc(F)cc1.O=C(F)F.O=c1ccc2cc(OC(F)(F)F)ccc2[nH]1.[O-][n+]1cccc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C27H25F3N4O3.C14H14F3N3O.C10H5ClF3NO.2C10H6F3NO2.C10H6F3NO.C6H6FN.CF2O/c1-17-2-5-21-23(31-17)7-8-24-26(21)36-20(16-35-24)15-33-10-12-34(13-11-33)25-9-3-18-14-19(37-27(28,29)30)4-6-22(18)32-25;15-14(16,17)21-11-2-3-12-10(9-11)1-4-13(19-12)20-7-5-18-6-8-20;11-9-4-1-6-5-7(16-10(12,13)14)2-3-8(6)15-9;11-10(12,13)16-7-2-3-8-6(5-7)1-4-9(15)14-8;11-10(12,13)16-8-3-4-9-7(6-8)2-1-5-14(9)15;11-10(12,13)15-8-3-4-9-7(6-8)2-1-5-14-9;7-5-1-3-6(8)4-2-5;2-1(3)4/h2-9,14,20H,10-13,15-16H2,1H3;1-4,9,18H,5-8H2;1-5H;1-5H,(H,14,15);1-6H;1-6H;1-4H,8H2;/t20-;;;;;;;/m0......./s1
InChIKeyMJJJZWBAZQVPEX-BGARCGKWSA-N
XLogP21.67
TPSA262.93 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.00
LogP ≤ 521.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one with MolForge

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 145980193
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523339
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523341
1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523344
1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523346
1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523353
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 141523355
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 145978925
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 145987244
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 145988369
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 145988766
1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 145989108

Frequently Asked Questions

What is the IUPAC name of carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one?
The IUPAC name of carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one (CID 159583956) is carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one.
What is the SMILES notation for carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one?
The canonical SMILES for carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one is Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(OC(F)(F)F)ccc4n2)CC1)O3.FC(F)(F)Oc1ccc2nc(Cl)ccc2c1.FC(F)(F)Oc1ccc2nc(N3CCNCC3)ccc2c1.FC(F)(F)Oc1ccc2ncccc2c1.Nc1ccc(F)cc1.O=C(F)F.O=c1ccc2cc(OC(F)(F)F)ccc2[nH]1.[O-][n+]1cccc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one?
The InChIKey is MJJJZWBAZQVPEX-BGARCGKWSA-N. The full InChI is InChI=1S/C27H25F3N4O3.C14H14F3N3O.C10H5ClF3NO.2C10H6F3NO2.C10H6F3NO.C6H6FN.CF2O/c1-17-2-5-21-23(31-17)7-8-24-26(21)36-20(16-35-24)15-33-10-12-34(13-11-33)25-9-3-18-14-19(37-27(28,29)30)4-6-22(18)32-25;15-14(16,17)21-11-2-3-12-10(9-11)1-4-13(19-12)20-7-5-18-6-8-20;11-9-4-1-6-5-7(16-10(12,13)14)2-3-8(6)15-9;11-10(12,13)16-7-2-3-8-6(5-7)1-4-9(15)14-8;11-10(12,13)16-8-3-4-9-7(6-8)2-1-5-14(9)15;11-10(12,13)15-8-3-4-9-7(6-8)2-1-5-14-9;7-5-1-3-6(8)4-2-5;2-1(3)4/h2-9,14,20H,10-13,15-16H2,1H3;1-4,9,18H,5-8H2;1-5H;1-5H,(H,14,15);1-6H;1-6H;1-4H,8H2;/t20-;;;;;;;/m0......./s1.
What are the key properties of carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one?
carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one has a molecular weight of 1904.00 g/mol, XLogP of 21.67, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl difluoride;2-chloro-6-(trifluoromethoxy)quinoline;4-fluoroaniline;(2S)-8-methyl-2-[[4-[6-(trifluoromethoxy)quinolin-2-yl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline;1-oxido-6-(trifluoromethoxy)quinolin-1-ium;2-piperazin-1-yl-6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)quinoline;6-(trifluoromethoxy)-1H-quinolin-2-one is sourced from PubChem (CID 159583956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).