4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid

C195H228F9N17O26 — CID 161076792

IUPAC4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid
SMILESCC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)cc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)nc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ncc(C(=O)O)cn2)cc1OCC1CC1.CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(=O)O)nc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(C)C)c(OCC2CC2)c1)c1ncc(C(=O)O)cn1.CCN(c1cnc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCN1C(=O)CC(C)(C)c2ccc(-c3cc(/C=C/C(=O)O)ccc3C)cc21.Cc1ccc(/C=C/C(=O)O)cc1-c1ccc2c(c1)N(C(C)C)C(=O)CC2(C)C
InChIInChI=1S/C24H27NO3.C23H25NO3.C22H24F3NO3.C22H29N3O2.C22H27NO3.C21H23F3N2O3.C21H26N2O3.C20H22F3N3O3.C20H25N3O3/c1-15(2)25-21-13-18(9-10-20(21)24(4,5)14-22(25)26)19-12-17(7-6-16(19)3)8-11-23(27)28;1-5-24-20-13-17(9-10-19(20)23(3,4)14-21(24)25)18-12-16(7-6-15(18)2)8-11-22(26)27;1-14(2)19-10-9-18(11-20(19)29-12-15-3-4-15)26(13-22(23,24)25)17-7-5-16(6-8-17)21(27)28;1-7-25(19-13-23-17(12-24-19)20(26)27)18-11-16-15(10-14(18)2)21(3,4)8-9-22(16,5)6;1-4-23(18-9-7-17(8-10-18)22(24)25)19-11-12-20(15(2)3)21(13-19)26-14-16-5-6-16;1-13(2)17-7-5-15(9-19(17)29-11-14-3-4-14)26(12-21(22,23)24)16-6-8-18(20(27)28)25-10-16;1-4-23(17-8-10-19(21(24)25)22-12-17)16-7-9-18(14(2)3)20(11-16)26-13-15-5-6-15;1-12(2)16-6-5-15(7-17(16)29-10-13-3-4-13)26(11-20(21,22)23)19-24-8-14(9-25-19)18(27)28;1-4-23(20-21-10-15(11-22-20)19(24)25)16-7-8-17(13(2)3)18(9-16)26-12-14-5-6-14/h6-13,15H,14H2,1-5H3,(H,27,28);6-13H,5,14H2,1-4H3,(H,26,27);5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,28);10-13H,7-9H2,1-6H3,(H,26,27);7-13,15-16H,4-6,14H2,1-3H3,(H,24,25);5-10,13-14H,3-4,11-12H2,1-2H3,(H,27,28);7-12,14-15H,4-6,13H2,1-3H3,(H,24,25);5-9,12-13H,3-4,10-11H2,1-2H3,(H,27,28);7-11,13-14H,4-6,12H2,1-3H3,(H,24,25)/b2*11-8+;;;;;;;
InChIKeyUFJPPGXGUOVCHN-LBNHOLBNSA-N
MW3397.04 g/mol
LogP45.69
Rot. Bonds60

About 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid

4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid (PubChem CID 161076792) has the molecular formula C195H228F9N17O26 and a molecular weight of 3397.04 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid
PubChem CID161076792
Molecular FormulaC195H228F9N17O26
Molecular Weight3397.04 g/mol
Exact Mass3394.69
IUPAC Name4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid
SMILESCC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)cc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)nc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ncc(C(=O)O)cn2)cc1OCC1CC1.CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(=O)O)nc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(C)C)c(OCC2CC2)c1)c1ncc(C(=O)O)cn1.CCN(c1cnc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCN1C(=O)CC(C)(C)c2ccc(-c3cc(/C=C/C(=O)O)ccc3C)cc21.Cc1ccc(/C=C/C(=O)O)cc1-c1ccc2c(c1)N(C(C)C)C(=O)CC2(C)C
InChIInChI=1S/C24H27NO3.C23H25NO3.C22H24F3NO3.C22H29N3O2.C22H27NO3.C21H23F3N2O3.C21H26N2O3.C20H22F3N3O3.C20H25N3O3/c1-15(2)25-21-13-18(9-10-20(21)24(4,5)14-22(25)26)19-12-17(7-6-16(19)3)8-11-23(27)28;1-5-24-20-13-17(9-10-19(20)23(3,4)14-21(24)25)18-12-16(7-6-15(18)2)8-11-22(26)27;1-14(2)19-10-9-18(11-20(19)29-12-15-3-4-15)26(13-22(23,24)25)17-7-5-16(6-8-17)21(27)28;1-7-25(19-13-23-17(12-24-19)20(26)27)18-11-16-15(10-14(18)2)21(3,4)8-9-22(16,5)6;1-4-23(18-9-7-17(8-10-18)22(24)25)19-11-12-20(15(2)3)21(13-19)26-14-16-5-6-16;1-13(2)17-7-5-15(9-19(17)29-11-14-3-4-14)26(12-21(22,23)24)16-6-8-18(20(27)28)25-10-16;1-4-23(17-8-10-19(21(24)25)22-12-17)16-7-9-18(14(2)3)20(11-16)26-13-15-5-6-15;1-12(2)16-6-5-15(7-17(16)29-10-13-3-4-13)26(11-20(21,22)23)19-24-8-14(9-25-19)18(27)28;1-4-23(20-21-10-15(11-22-20)19(24)25)16-7-8-17(13(2)3)18(9-16)26-12-14-5-6-14/h6-13,15H,14H2,1-5H3,(H,27,28);6-13H,5,14H2,1-4H3,(H,26,27);5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,28);10-13H,7-9H2,1-6H3,(H,26,27);7-13,15-16H,4-6,14H2,1-3H3,(H,24,25);5-10,13-14H,3-4,11-12H2,1-2H3,(H,27,28);7-12,14-15H,4-6,13H2,1-3H3,(H,24,25);5-9,12-13H,3-4,10-11H2,1-2H3,(H,27,28);7-11,13-14H,4-6,12H2,1-3H3,(H,24,25)/b2*11-8+;;;;;;;
InChIKeyUFJPPGXGUOVCHN-LBNHOLBNSA-N
XLogP45.69
TPSA557.50 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds60
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003397.04
LogP ≤ 545.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid (CID 161076792) is 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid is CC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)cc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ccc(C(=O)O)nc2)cc1OCC1CC1.CC(C)c1ccc(N(CC(F)(F)F)c2ncc(C(=O)O)cn2)cc1OCC1CC1.CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(=O)O)nc1)c1ccc(C(C)C)c(OCC2CC2)c1.CCN(c1ccc(C(C)C)c(OCC2CC2)c1)c1ncc(C(=O)O)cn1.CCN(c1cnc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCN1C(=O)CC(C)(C)c2ccc(-c3cc(/C=C/C(=O)O)ccc3C)cc21.Cc1ccc(/C=C/C(=O)O)cc1-c1ccc2c(c1)N(C(C)C)C(=O)CC2(C)C.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid?
The InChIKey is UFJPPGXGUOVCHN-LBNHOLBNSA-N. The full InChI is InChI=1S/C24H27NO3.C23H25NO3.C22H24F3NO3.C22H29N3O2.C22H27NO3.C21H23F3N2O3.C21H26N2O3.C20H22F3N3O3.C20H25N3O3/c1-15(2)25-21-13-18(9-10-20(21)24(4,5)14-22(25)26)19-12-17(7-6-16(19)3)8-11-23(27)28;1-5-24-20-13-17(9-10-19(20)23(3,4)14-21(24)25)18-12-16(7-6-15(18)2)8-11-22(26)27;1-14(2)19-10-9-18(11-20(19)29-12-15-3-4-15)26(13-22(23,24)25)17-7-5-16(6-8-17)21(27)28;1-7-25(19-13-23-17(12-24-19)20(26)27)18-11-16-15(10-14(18)2)21(3,4)8-9-22(16,5)6;1-4-23(18-9-7-17(8-10-18)22(24)25)19-11-12-20(15(2)3)21(13-19)26-14-16-5-6-16;1-13(2)17-7-5-15(9-19(17)29-11-14-3-4-14)26(12-21(22,23)24)16-6-8-18(20(27)28)25-10-16;1-4-23(17-8-10-19(21(24)25)22-12-17)16-7-9-18(14(2)3)20(11-16)26-13-15-5-6-15;1-12(2)16-6-5-15(7-17(16)29-10-13-3-4-13)26(11-20(21,22)23)19-24-8-14(9-25-19)18(27)28;1-4-23(20-21-10-15(11-22-20)19(24)25)16-7-8-17(13(2)3)18(9-16)26-12-14-5-6-14/h6-13,15H,14H2,1-5H3,(H,27,28);6-13H,5,14H2,1-4H3,(H,26,27);5-11,14-15H,3-4,12-13H2,1-2H3,(H,27,28);10-13H,7-9H2,1-6H3,(H,26,27);7-13,15-16H,4-6,14H2,1-3H3,(H,24,25);5-10,13-14H,3-4,11-12H2,1-2H3,(H,27,28);7-12,14-15H,4-6,13H2,1-3H3,(H,24,25);5-9,12-13H,3-4,10-11H2,1-2H3,(H,27,28);7-11,13-14H,4-6,12H2,1-3H3,(H,24,25)/b2*11-8+;;;;;;;.
What are the key properties of 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid?
4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid has a molecular weight of 3397.04 g/mol, XLogP of 45.69, 60 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]benzoic acid;5-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-N-ethyl-4-propan-2-ylanilino]pyrimidine-5-carboxylic acid;4-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]benzoic acid;5-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyridine-2-carboxylic acid;2-[3-(cyclopropylmethoxy)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)anilino]pyrimidine-5-carboxylic acid;(E)-3-[3-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;(E)-3-[3-(1-ethyl-4,4-dimethyl-2-oxo-3H-quinolin-7-yl)-4-methylphenyl]prop-2-enoic acid;5-[ethyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 161076792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).