N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen

C216H217F6N13O37S2 — CID 157367179

IUPACN-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
SMILESCC(C)(C)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CO)cc1.CC(C)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2)cc1.CC(C)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cccc(C(=O)N(C)C)c1.CCCNCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(F)c(C(=O)O)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N(C)C)c(C(=O)O)c1.NCc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2OC(F)(F)F)c1.O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H30N2O4.C28H26N2O7S.C28H30N2O3.C28H29NO4.C27H26N2O7S.C26H25NO3.C25H21F3N2O4.C25H18F3NO5.6H2/c1-18(2)23-10-9-22(16-24(23)19-6-5-7-20(14-19)27(32)31(3)4)30-28(33)29(12-13-29)21-8-11-25-26(15-21)35-17-34-25;31-26(32)23-5-2-14-30(23)38(34,35)22-9-6-18(7-10-22)19-3-1-4-21(15-19)29-27(33)28(12-13-28)20-8-11-24-25(16-20)37-17-36-24;1-3-14-29-17-20-5-7-21(8-6-20)24-16-23(10-4-19(24)2)30-27(31)28(12-13-28)22-9-11-25-26(15-22)33-18-32-25;1-27(2,3)23-10-9-21(15-22(23)19-6-4-18(16-30)5-7-19)29-26(31)28(12-13-28)20-8-11-24-25(14-20)33-17-32-24;1-16-4-7-19(28-26(32)27(10-11-27)18-6-8-22-23(13-18)36-15-35-22)14-20(16)17-5-9-24(21(12-17)25(30)31)37(33,34)29(2)3;1-17(2)18-3-5-19(6-4-18)20-7-10-22(11-8-20)27-25(28)26(13-14-26)21-9-12-23-24(15-21)30-16-29-23;26-25(27,28)34-20-7-5-18(12-19(20)16-3-1-2-15(10-16)13-29)30-23(31)24(8-9-24)17-4-6-21-22(11-17)33-14-32-21;1-13-2-5-16(12-17(13)14-3-6-19(26)18(10-14)22(30)31)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20;;;;;;/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,30,33);1,3-4,6-11,15-16,23H,2,5,12-14,17H2,(H,29,33)(H,31,32);4-11,15-16,29H,3,12-14,17-18H2,1-2H3,(H,30,31);4-11,14-15,30H,12-13,16-17H2,1-3H3,(H,29,31);4-9,12-14H,10-11,15H2,1-3H3,(H,28,32)(H,30,31);3-12,15,17H,13-14,16H2,1-2H3,(H,27,28);1-7,10-12H,8-9,13-14,29H2,(H,30,31);2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31);6*1H/t;23-;;;;;;;;;;;;/m.0............/s1
InChIKeyBJIBMPYOOBSYBM-XAONCLOWSA-N
MW3765.29 g/mol
LogP42.63
Rot. Bonds49

About N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen

N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen (PubChem CID 157367179) has the molecular formula C216H217F6N13O37S2 and a molecular weight of 3765.29 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
PubChem CID157367179
Molecular FormulaC216H217F6N13O37S2
Molecular Weight3765.29 g/mol
Exact Mass3762.48
IUPAC NameN-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
SMILESCC(C)(C)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CO)cc1.CC(C)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2)cc1.CC(C)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cccc(C(=O)N(C)C)c1.CCCNCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(F)c(C(=O)O)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N(C)C)c(C(=O)O)c1.NCc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2OC(F)(F)F)c1.O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H30N2O4.C28H26N2O7S.C28H30N2O3.C28H29NO4.C27H26N2O7S.C26H25NO3.C25H21F3N2O4.C25H18F3NO5.6H2/c1-18(2)23-10-9-22(16-24(23)19-6-5-7-20(14-19)27(32)31(3)4)30-28(33)29(12-13-29)21-8-11-25-26(15-21)35-17-34-25;31-26(32)23-5-2-14-30(23)38(34,35)22-9-6-18(7-10-22)19-3-1-4-21(15-19)29-27(33)28(12-13-28)20-8-11-24-25(16-20)37-17-36-24;1-3-14-29-17-20-5-7-21(8-6-20)24-16-23(10-4-19(24)2)30-27(31)28(12-13-28)22-9-11-25-26(15-22)33-18-32-25;1-27(2,3)23-10-9-21(15-22(23)19-6-4-18(16-30)5-7-19)29-26(31)28(12-13-28)20-8-11-24-25(14-20)33-17-32-24;1-16-4-7-19(28-26(32)27(10-11-27)18-6-8-22-23(13-18)36-15-35-22)14-20(16)17-5-9-24(21(12-17)25(30)31)37(33,34)29(2)3;1-17(2)18-3-5-19(6-4-18)20-7-10-22(11-8-20)27-25(28)26(13-14-26)21-9-12-23-24(15-21)30-16-29-23;26-25(27,28)34-20-7-5-18(12-19(20)16-3-1-2-15(10-16)13-29)30-23(31)24(8-9-24)17-4-6-21-22(11-17)33-14-32-21;1-13-2-5-16(12-17(13)14-3-6-19(26)18(10-14)22(30)31)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20;;;;;;/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,30,33);1,3-4,6-11,15-16,23H,2,5,12-14,17H2,(H,29,33)(H,31,32);4-11,15-16,29H,3,12-14,17-18H2,1-2H3,(H,30,31);4-11,14-15,30H,12-13,16-17H2,1-3H3,(H,29,31);4-9,12-14H,10-11,15H2,1-3H3,(H,28,32)(H,30,31);3-12,15,17H,13-14,16H2,1-2H3,(H,27,28);1-7,10-12H,8-9,13-14,29H2,(H,30,31);2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31);6*1H/t;23-;;;;;;;;;;;;/m.0............/s1
InChIKeyBJIBMPYOOBSYBM-XAONCLOWSA-N
XLogP42.63
TPSA654.96 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds49
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003765.29
LogP ≤ 542.63
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Analyze N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen?
The IUPAC name of N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen (CID 157367179) is N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen.
What is the SMILES notation for N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen?
The canonical SMILES for N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen is CC(C)(C)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CO)cc1.CC(C)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2)cc1.CC(C)c1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cccc(C(=O)N(C)C)c1.CCCNCc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(F)c(C(=O)O)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)N(C)C)c(C(=O)O)c1.NCc1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2OC(F)(F)F)c1.O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen?
The InChIKey is BJIBMPYOOBSYBM-XAONCLOWSA-N. The full InChI is InChI=1S/C29H30N2O4.C28H26N2O7S.C28H30N2O3.C28H29NO4.C27H26N2O7S.C26H25NO3.C25H21F3N2O4.C25H18F3NO5.6H2/c1-18(2)23-10-9-22(16-24(23)19-6-5-7-20(14-19)27(32)31(3)4)30-28(33)29(12-13-29)21-8-11-25-26(15-21)35-17-34-25;31-26(32)23-5-2-14-30(23)38(34,35)22-9-6-18(7-10-22)19-3-1-4-21(15-19)29-27(33)28(12-13-28)20-8-11-24-25(16-20)37-17-36-24;1-3-14-29-17-20-5-7-21(8-6-20)24-16-23(10-4-19(24)2)30-27(31)28(12-13-28)22-9-11-25-26(15-22)33-18-32-25;1-27(2,3)23-10-9-21(15-22(23)19-6-4-18(16-30)5-7-19)29-26(31)28(12-13-28)20-8-11-24-25(14-20)33-17-32-24;1-16-4-7-19(28-26(32)27(10-11-27)18-6-8-22-23(13-18)36-15-35-22)14-20(16)17-5-9-24(21(12-17)25(30)31)37(33,34)29(2)3;1-17(2)18-3-5-19(6-4-18)20-7-10-22(11-8-20)27-25(28)26(13-14-26)21-9-12-23-24(15-21)30-16-29-23;26-25(27,28)34-20-7-5-18(12-19(20)16-3-1-2-15(10-16)13-29)30-23(31)24(8-9-24)17-4-6-21-22(11-17)33-14-32-21;1-13-2-5-16(12-17(13)14-3-6-19(26)18(10-14)22(30)31)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20;;;;;;/h5-11,14-16,18H,12-13,17H2,1-4H3,(H,30,33);1,3-4,6-11,15-16,23H,2,5,12-14,17H2,(H,29,33)(H,31,32);4-11,15-16,29H,3,12-14,17-18H2,1-2H3,(H,30,31);4-11,14-15,30H,12-13,16-17H2,1-3H3,(H,29,31);4-9,12-14H,10-11,15H2,1-3H3,(H,28,32)(H,30,31);3-12,15,17H,13-14,16H2,1-2H3,(H,27,28);1-7,10-12H,8-9,13-14,29H2,(H,30,31);2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31);6*1H/t;23-;;;;;;;;;;;;/m.0............/s1.
What are the key properties of N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen?
N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen has a molecular weight of 3765.29 g/mol, XLogP of 42.63, 49 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)phenyl]-4-(trifluoromethoxy)phenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-(dimethylsulfamoyl)benzoic acid;(2S)-1-[4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid;3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propylaminomethyl)phenyl]phenyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[4-(4-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide;5-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen is sourced from PubChem (CID 157367179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).