5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid

C112H81Cl3F27N15O23 — CID 162047302

IUPAC5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid
SMILESCN(C)C(=O)c1cc([N+](=O)[O-])ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Nc1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)O)c1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cc(Cl)cc(C(F)(F)F)c1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(Cl)c1.O=C(O)c1cccc2ccn(Cc3cccc(Cl)c3)c12.O=[N+]([O-])c1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(CO)c1
InChIInChI=1S/C18H15F6N3O3.C17H13F6N3O3.C16H12ClNO2.C16H12F6N2O3.C16H12F6N2O2.C15H8ClF3N2O5.C14H9ClN2O5/c1-26(2)16(28)14-8-13(27(29)30)3-4-15(14)25-9-10-5-11(17(19,20)21)7-12(6-10)18(22,23)24;1-24-15(27)13-7-12(26(28)29)2-3-14(13)25-8-9-4-10(16(18,19)20)6-11(5-9)17(21,22)23;17-13-5-1-3-11(9-13)10-18-8-7-12-4-2-6-14(15(12)18)16(19)20;17-15(18,19)11-3-9(4-12(6-11)16(20,21)22)7-23-14-2-1-13(24(26)27)5-10(14)8-25;17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)7-24-13-2-1-11(23)6-12(13)14(25)26;16-9-4-7(3-8(5-9)15(17,18)19)13(22)20-12-2-1-10(21(25)26)6-11(12)14(23)24;15-9-3-1-2-8(6-9)13(18)16-12-5-4-10(17(21)22)7-11(12)14(19)20/h3-8,25H,9H2,1-2H3;2-7,25H,8H2,1H3,(H,24,27);1-9H,10H2,(H,19,20);1-6,23,25H,7-8H2;1-6,24H,7,23H2,(H,25,26);1-6H,(H,20,22)(H,23,24);1-7H,(H,16,18)(H,19,20)
InChIKeyYYBIRPVCKAIEII-UHFFFAOYSA-N
MW2624.27 g/mol
LogP30.36
Rot. Bonds30

About 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid

5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid (PubChem CID 162047302) has the molecular formula C112H81Cl3F27N15O23 and a molecular weight of 2624.27 g/mol. Its IUPAC name is 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid
PubChem CID162047302
Molecular FormulaC112H81Cl3F27N15O23
Molecular Weight2624.27 g/mol
Exact Mass2621.43
IUPAC Name5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid
SMILESCN(C)C(=O)c1cc([N+](=O)[O-])ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Nc1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)O)c1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cc(Cl)cc(C(F)(F)F)c1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(Cl)c1.O=C(O)c1cccc2ccn(Cc3cccc(Cl)c3)c12.O=[N+]([O-])c1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(CO)c1
InChIInChI=1S/C18H15F6N3O3.C17H13F6N3O3.C16H12ClNO2.C16H12F6N2O3.C16H12F6N2O2.C15H8ClF3N2O5.C14H9ClN2O5/c1-26(2)16(28)14-8-13(27(29)30)3-4-15(14)25-9-10-5-11(17(19,20)21)7-12(6-10)18(22,23)24;1-24-15(27)13-7-12(26(28)29)2-3-14(13)25-8-9-4-10(16(18,19)20)6-11(5-9)17(21,22)23;17-13-5-1-3-11(9-13)10-18-8-7-12-4-2-6-14(15(12)18)16(19)20;17-15(18,19)11-3-9(4-12(6-11)16(20,21)22)7-23-14-2-1-13(24(26)27)5-10(14)8-25;17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)7-24-13-2-1-11(23)6-12(13)14(25)26;16-9-4-7(3-8(5-9)15(17,18)19)13(22)20-12-2-1-10(21(25)26)6-11(12)14(23)24;15-9-3-1-2-8(6-9)13(18)16-12-5-4-10(17(21)22)7-11(12)14(19)20/h3-8,25H,9H2,1-2H3;2-7,25H,8H2,1H3,(H,24,27);1-9H,10H2,(H,19,20);1-6,23,25H,7-8H2;1-6,24H,7,23H2,(H,25,26);1-6H,(H,20,22)(H,23,24);1-7H,(H,16,18)(H,19,20)
InChIKeyYYBIRPVCKAIEII-UHFFFAOYSA-N
XLogP30.36
TPSA571.81 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002624.27
LogP ≤ 530.36
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid with MolForge

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Related Compounds

3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-chlorophenyl)benzoic acid
CID 141736380
2-[2-(7-Chloro-1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 172440306
2-[2-(5-Chloro-1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 172457008
2-[2-(4-Chloro-1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 172461657
2-[2-(6-Chloro-1-methylindol-3-yl)ethylamino]-5-nitrobenzoic acid
CID 172470773
4-[[[1-[(3-Chlorophenyl)methyl]-5-(4,4-difluoropiperidin-1-yl)indole-7-carbonyl]amino]methyl]benzoic acid
CID 176771103
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771252
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771961
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(4-fluoropiperidin-1-yl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773038
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773224
1-chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-ethylindol-5-amine);bis(N-[[5-[2-[2-(3-chlorophenyl)-1-ethylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-(3-chlorophenyl)-1-ethyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole
CID 158497945
1-Chloro-3-iodobenzene;bis(2-(3-chlorophenyl)-1-methylindol-5-amine);bis(1-[5-[2-[2-(3-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one);2-(3-chlorophenyl)-1-methyl-5-nitroindole;2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;1-methyl-5-nitroindole
CID 161368204

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid (CID 162047302) is 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid is CN(C)C(=O)c1cc([N+](=O)[O-])ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Nc1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)O)c1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cc(Cl)cc(C(F)(F)F)c1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(Cl)c1.O=C(O)c1cccc2ccn(Cc3cccc(Cl)c3)c12.O=[N+]([O-])c1ccc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(CO)c1.
What is the InChIKey of 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid?
The InChIKey is YYBIRPVCKAIEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O3.C17H13F6N3O3.C16H12ClNO2.C16H12F6N2O3.C16H12F6N2O2.C15H8ClF3N2O5.C14H9ClN2O5/c1-26(2)16(28)14-8-13(27(29)30)3-4-15(14)25-9-10-5-11(17(19,20)21)7-12(6-10)18(22,23)24;1-24-15(27)13-7-12(26(28)29)2-3-14(13)25-8-9-4-10(16(18,19)20)6-11(5-9)17(21,22)23;17-13-5-1-3-11(9-13)10-18-8-7-12-4-2-6-14(15(12)18)16(19)20;17-15(18,19)11-3-9(4-12(6-11)16(20,21)22)7-23-14-2-1-13(24(26)27)5-10(14)8-25;17-15(18,19)9-3-8(4-10(5-9)16(20,21)22)7-24-13-2-1-11(23)6-12(13)14(25)26;16-9-4-7(3-8(5-9)15(17,18)19)13(22)20-12-2-1-10(21(25)26)6-11(12)14(23)24;15-9-3-1-2-8(6-9)13(18)16-12-5-4-10(17(21)22)7-11(12)14(19)20/h3-8,25H,9H2,1-2H3;2-7,25H,8H2,1H3,(H,24,27);1-9H,10H2,(H,19,20);1-6,23,25H,7-8H2;1-6,24H,7,23H2,(H,25,26);1-6H,(H,20,22)(H,23,24);1-7H,(H,16,18)(H,19,20).
What are the key properties of 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid?
5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid has a molecular weight of 2624.27 g/mol, XLogP of 30.36, 30 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N,N-dimethyl-5-nitrobenzamide;2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-methyl-5-nitrobenzamide;[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-nitrophenyl]methanol;2-[(3-chlorobenzoyl)amino]-5-nitrobenzoic acid;1-[(3-chlorophenyl)methyl]indole-7-carboxylic acid;2-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 162047302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).