2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide

C57H41F12N3O7 — CID 159978485

IUPAC2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2ccccc2)cc1N.Cc1ccc(Oc2ccccc2)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H13F6NO4.C22H15F6NO2.C13H13NO/c23-21(24,25)13-8-12(9-14(10-13)22(26,27)28)19(30)29-18-11-16(6-7-17(18)20(31)32)33-15-4-2-1-3-5-15;1-13-7-8-18(31-17-5-3-2-4-6-17)12-19(13)29-20(30)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28;1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11/h1-11H,(H,29,30)(H,31,32);2-12H,1H3,(H,29,30);2-9H,14H2,1H3
InChIKeyOFLQNCPQNBKOFB-UHFFFAOYSA-N
MW1107.94 g/mol
LogP16.91
Rot. Bonds11

About 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide

2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 159978485) has the molecular formula C57H41F12N3O7 and a molecular weight of 1107.94 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID159978485
Molecular FormulaC57H41F12N3O7
Molecular Weight1107.94 g/mol
Exact Mass1107.28
IUPAC Name2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(Oc2ccccc2)cc1N.Cc1ccc(Oc2ccccc2)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H13F6NO4.C22H15F6NO2.C13H13NO/c23-21(24,25)13-8-12(9-14(10-13)22(26,27)28)19(30)29-18-11-16(6-7-17(18)20(31)32)33-15-4-2-1-3-5-15;1-13-7-8-18(31-17-5-3-2-4-6-17)12-19(13)29-20(30)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28;1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11/h1-11H,(H,29,30)(H,31,32);2-12H,1H3,(H,29,30);2-9H,14H2,1H3
InChIKeyOFLQNCPQNBKOFB-UHFFFAOYSA-N
XLogP16.91
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.94
LogP ≤ 516.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide with MolForge

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Related Compounds

2-[(2,6-dichlorobenzoyl)amino]-4-phenoxybenzoic acid;2,6-dichloro-N-(2-methyl-5-phenoxyphenyl)benzamide;2-methyl-5-phenoxyaniline
CID 161399121
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
2-[(3,5-dichlorobenzoyl)amino]-4-phenoxybenzoic acid
CID 67344063
N-(5-amino-2-methylphenyl)-4-phenoxybenzamide
CID 57326481
2-[(4-acetyloxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67342997
N-(2,5-dimethylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2094760
2-benzamido-4-(3-fluorophenoxy)benzoic acid
CID 67341850
2-[(2-hydroxybenzoyl)amino]-4-phenoxybenzoic acid
CID 67343612
4-phenoxy-2-(pyridine-3-carbonylamino)benzoic acid
CID 67343472
N-[2-(3-methylphenoxy)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 2542213
2-[(3-amino-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 61158484
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide (CID 159978485) is 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(Oc2ccccc2)cc1N.Cc1ccc(Oc2ccccc2)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(Nc1cc(Oc2ccccc2)ccc1C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is OFLQNCPQNBKOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6NO4.C22H15F6NO2.C13H13NO/c23-21(24,25)13-8-12(9-14(10-13)22(26,27)28)19(30)29-18-11-16(6-7-17(18)20(31)32)33-15-4-2-1-3-5-15;1-13-7-8-18(31-17-5-3-2-4-6-17)12-19(13)29-20(30)14-9-15(21(23,24)25)11-16(10-14)22(26,27)28;1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11/h1-11H,(H,29,30)(H,31,32);2-12H,1H3,(H,29,30);2-9H,14H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide?
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 1107.94 g/mol, XLogP of 16.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-phenoxybenzoic acid;2-methyl-5-phenoxyaniline;N-(2-methyl-5-phenoxyphenyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 159978485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).