3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid

C44H32Br2F6N10O3 — CID 160552311

IUPAC3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cccnc2)nn1.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15BrF3N5O.C15H12N4O2.C7H5BrF3N/c1-13-4-5-14(21(32)28-18-9-16(22(24,25)26)8-17(23)10-18)7-20(13)31-12-19(29-30-31)15-3-2-6-27-11-15;1-10-4-5-11(15(20)21)7-14(10)19-9-13(17-18-19)12-3-2-6-16-8-12;8-5-1-4(7(9,10)11)2-6(12)3-5/h2-12H,1H3,(H,28,32);2-9H,1H3,(H,20,21);1-3H,12H2
InChIKeyQYFURHKSDVRURO-UHFFFAOYSA-N
MW1022.60 g/mol
LogP11.06
Rot. Bonds7

About 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid

3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid (PubChem CID 160552311) has the molecular formula C44H32Br2F6N10O3 and a molecular weight of 1022.60 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid
PubChem CID160552311
Molecular FormulaC44H32Br2F6N10O3
Molecular Weight1022.60 g/mol
Exact Mass1020.09
IUPAC Name3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cccnc2)nn1.Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15BrF3N5O.C15H12N4O2.C7H5BrF3N/c1-13-4-5-14(21(32)28-18-9-16(22(24,25)26)8-17(23)10-18)7-20(13)31-12-19(29-30-31)15-3-2-6-27-11-15;1-10-4-5-11(15(20)21)7-14(10)19-9-13(17-18-19)12-3-2-6-16-8-12;8-5-1-4(7(9,10)11)2-6(12)3-5/h2-12H,1H3,(H,28,32);2-9H,1H3,(H,20,21);1-3H,12H2
InChIKeyQYFURHKSDVRURO-UHFFFAOYSA-N
XLogP11.06
TPSA179.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.60
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[6-[1-[3-[4-Carboxy-3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid
CID 155446379
4-[3-[4-[4-(Ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid
CID 155748424
methane;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzoic acid;4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)aniline
CID 158109925
4-[3-[4-[4-(Ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]phenyl]-2-(trifluoromethyl)benzoic acid;methane
CID 161236053
3-[4-[4-[4-[[2,6-Bis[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]pyridine-4-carbonyl]amino]butylcarbamoyl]-6-[1-[3-carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-2-(trifluoromethyl)benzoic acid
CID 175703148
3-[4-[4-(Ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid
CID 175703176
3-[4-[4-(Ethylcarbamoyl)-6-[1-[3-[3-(trifluoromethyl)phenyl]phenyl]triazol-4-yl]-2-pyridinyl]triazol-1-yl]-4-phenyl-2-(trifluoromethyl)benzoic acid;methane
CID 175703230
3-[4-[6-[1-[5-Carboxy-2-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
CID 177154949
3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline
CID 159102639
3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline
CID 160293060
3-bromo-N-(2-methylphenyl)pyrazolo[1,5-a]pyridine-5-carboxamide;3-bromopyrazolo[1,5-a]pyridine-5-carboxylic acid;ethane;methane;2-methylaniline
CID 161169026

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid (CID 160552311) is 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid is Cc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1.Cc1ccc(C(=O)O)cc1-n1cc(-c2cccnc2)nn1.Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
The InChIKey is QYFURHKSDVRURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N5O.C15H12N4O2.C7H5BrF3N/c1-13-4-5-14(21(32)28-18-9-16(22(24,25)26)8-17(23)10-18)7-20(13)31-12-19(29-30-31)15-3-2-6-27-11-15;1-10-4-5-11(15(20)21)7-14(10)19-9-13(17-18-19)12-3-2-6-16-8-12;8-5-1-4(7(9,10)11)2-6(12)3-5/h2-12H,1H3,(H,28,32);2-9H,1H3,(H,20,21);1-3H,12H2.
What are the key properties of 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid?
3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid has a molecular weight of 1022.60 g/mol, XLogP of 11.06, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)aniline;N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide;4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 160552311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).