4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde

C108H133ClF3N17O13 — CID 160597113

IUPAC4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C=C.C=C.CC(C)(C)OC(=O)C1CCNCC1.CC(C)(C)OC(=O)N1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccccc4)c3c2)CC1.CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccccc1.CCOC(=O)c1cnc2ccc(N3CCC(C(=O)OC(C)(C)C)CC3)cc2c1Nc1ccccc1.N.NC(=O)c1cnc2ccc(N3CCNCC3)cc2c1Nc1ccccc1.O=CC(F)(F)F
InChIInChI=1S/C28H33N3O4.C25H29N5O3.C20H21N5O.C18H15ClN2O2.C10H19NO2.C2HF3O.2C2H4.CH4.H3N/c1-5-34-27(33)23-18-29-24-12-11-21(17-22(24)25(23)30-20-9-7-6-8-10-20)31-15-13-19(14-16-31)26(32)35-28(2,3)4;1-25(2,3)33-24(32)30-13-11-29(12-14-30)18-9-10-21-19(15-18)22(20(16-27-21)23(26)31)28-17-7-5-4-6-8-17;21-20(26)17-13-23-18-7-6-15(25-10-8-22-9-11-25)12-16(18)19(17)24-14-4-2-1-3-5-14;1-2-23-18(22)15-11-20-16-9-8-12(19)10-14(16)17(15)21-13-6-4-3-5-7-13;1-10(2,3)13-9(12)8-4-6-11-7-5-8;3-2(4,5)1-6;2*1-2;;/h6-12,17-19H,5,13-16H2,1-4H3,(H,29,30);4-10,15-16H,11-14H2,1-3H3,(H2,26,31)(H,27,28);1-7,12-13,22H,8-11H2,(H2,21,26)(H,23,24);3-11H,2H2,1H3,(H,20,21);8,11H,4-7H2,1-3H3;1H;2*1-2H2;1H4;1H3
InChIKeyPUBOOVNXMXOUAB-UHFFFAOYSA-N
MW1969.80 g/mol
LogP21.62
Rot. Bonds19

About 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde

4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160597113) has the molecular formula C108H133ClF3N17O13 and a molecular weight of 1969.80 g/mol. Its IUPAC name is 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde
PubChem CID160597113
Molecular FormulaC108H133ClF3N17O13
Molecular Weight1969.80 g/mol
Exact Mass1967.99
IUPAC Name4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C=C.C=C.CC(C)(C)OC(=O)C1CCNCC1.CC(C)(C)OC(=O)N1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccccc4)c3c2)CC1.CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccccc1.CCOC(=O)c1cnc2ccc(N3CCC(C(=O)OC(C)(C)C)CC3)cc2c1Nc1ccccc1.N.NC(=O)c1cnc2ccc(N3CCNCC3)cc2c1Nc1ccccc1.O=CC(F)(F)F
InChIInChI=1S/C28H33N3O4.C25H29N5O3.C20H21N5O.C18H15ClN2O2.C10H19NO2.C2HF3O.2C2H4.CH4.H3N/c1-5-34-27(33)23-18-29-24-12-11-21(17-22(24)25(23)30-20-9-7-6-8-10-20)31-15-13-19(14-16-31)26(32)35-28(2,3)4;1-25(2,3)33-24(32)30-13-11-29(12-14-30)18-9-10-21-19(15-18)22(20(16-27-21)23(26)31)28-17-7-5-4-6-8-17;21-20(26)17-13-23-18-7-6-15(25-10-8-22-9-11-25)12-16(18)19(17)24-14-4-2-1-3-5-14;1-2-23-18(22)15-11-20-16-9-8-12(19)10-14(16)17(15)21-13-6-4-3-5-7-13;1-10(2,3)13-9(12)8-4-6-11-7-5-8;3-2(4,5)1-6;2*1-2;;/h6-12,17-19H,5,13-16H2,1-4H3,(H,29,30);4-10,15-16H,11-14H2,1-3H3,(H2,26,31)(H,27,28);1-7,12-13,22H,8-11H2,(H2,21,26)(H,23,24);3-11H,2H2,1H3,(H,20,21);8,11H,4-7H2,1-3H3;1H;2*1-2H2;1H4;1H3
InChIKeyPUBOOVNXMXOUAB-UHFFFAOYSA-N
XLogP21.62
TPSA406.45 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001969.80
LogP ≤ 521.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

Ethyl 4'-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)-3,6'-biquinoline-3'-carboxylate
CID 49782829
Ethyl 6-chloro-4-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)quinoline-3-carboxylate
CID 58525139
Methyl 4-(4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-3-(trifluoromethyl)phenylamino)-6-chloro-1,5-naphthyridine-3-carboxylate
CID 86714221
Ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 138542916
aniline;4-chloro-3-(trifluoromethyl)aniline;diethyl 2-(ethoxymethylidene)propanedioate;bis(ethyl 4-anilino-6-chloro-7-(trifluoromethyl)quinoline-3-carboxylate);ethyl 6-chloro-4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate;ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate;methanamine;phosphoryl trichloride
CID 157815046
1-[4-[4-Amino-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4,6-dichloroquinoline-3-carboxylate
CID 158539838
1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159142495
Ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159770956
tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one
CID 159801610
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(2,2,2-trifluoroethylamino)methyl]pyridine-3-carboxamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160033510
Ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid
CID 160826560
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[(2,2,2-trifluoroethylamino)methyl]benzamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160836309

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde (CID 160597113) is 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde is C.C=C.C=C.CC(C)(C)OC(=O)C1CCNCC1.CC(C)(C)OC(=O)N1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccccc4)c3c2)CC1.CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccccc1.CCOC(=O)c1cnc2ccc(N3CCC(C(=O)OC(C)(C)C)CC3)cc2c1Nc1ccccc1.N.NC(=O)c1cnc2ccc(N3CCNCC3)cc2c1Nc1ccccc1.O=CC(F)(F)F.
What is the InChIKey of 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is PUBOOVNXMXOUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4.C25H29N5O3.C20H21N5O.C18H15ClN2O2.C10H19NO2.C2HF3O.2C2H4.CH4.H3N/c1-5-34-27(33)23-18-29-24-12-11-21(17-22(24)25(23)30-20-9-7-6-8-10-20)31-15-13-19(14-16-31)26(32)35-28(2,3)4;1-25(2,3)33-24(32)30-13-11-29(12-14-30)18-9-10-21-19(15-18)22(20(16-27-21)23(26)31)28-17-7-5-4-6-8-17;21-20(26)17-13-23-18-7-6-15(25-10-8-22-9-11-25)12-16(18)19(17)24-14-4-2-1-3-5-14;1-2-23-18(22)15-11-20-16-9-8-12(19)10-14(16)17(15)21-13-6-4-3-5-7-13;1-10(2,3)13-9(12)8-4-6-11-7-5-8;3-2(4,5)1-6;2*1-2;;/h6-12,17-19H,5,13-16H2,1-4H3,(H,29,30);4-10,15-16H,11-14H2,1-3H3,(H2,26,31)(H,27,28);1-7,12-13,22H,8-11H2,(H2,21,26)(H,23,24);3-11H,2H2,1H3,(H,20,21);8,11H,4-7H2,1-3H3;1H;2*1-2H2;1H4;1H3.
What are the key properties of 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1969.80 g/mol, XLogP of 21.62, 19 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-piperazin-1-ylquinoline-3-carboxamide;azane;tert-butyl 4-(4-anilino-3-carbamoylquinolin-6-yl)piperazine-1-carboxylate;tert-butyl piperidine-4-carboxylate;ethene;ethyl 4-anilino-6-chloroquinoline-3-carboxylate;ethyl 4-anilino-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]quinoline-3-carboxylate;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160597113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).