N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid

C25H21F3N4O3S — CID 162621852

IUPACN-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.O=C(O)c1cnc(Nc2ccccc2)s1
InChIInChI=1S/C15H13F3N2O.C10H8N2O2S/c1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;13-9(14)8-6-11-10(15-8)12-7-4-2-1-3-5-7/h2-8H,19H2,1H3,(H,20,21);1-6H,(H,11,12)(H,13,14)
InChIKeyFBGOLLDWLJJXJZ-UHFFFAOYSA-N
MW514.53 g/mol
LogP6.43
Rot. Bonds5

About N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid

N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid (PubChem CID 162621852) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound NameN-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid
PubChem CID162621852
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC NameN-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.O=C(O)c1cnc(Nc2ccccc2)s1
InChIInChI=1S/C15H13F3N2O.C10H8N2O2S/c1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;13-9(14)8-6-11-10(15-8)12-7-4-2-1-3-5-7/h2-8H,19H2,1H3,(H,20,21);1-6H,(H,11,12)(H,13,14)
InChIKeyFBGOLLDWLJJXJZ-UHFFFAOYSA-N
XLogP6.43
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 162621585
3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylpiperazin-1-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 162621744
2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 90937276
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11569554
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 162621949
3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 162622455
3-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 162621508
N-(3-amino-4-methylphenyl)-3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzamide;2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxylic acid
CID 162622566
N-[3-[(5-aminopyrazin-2-yl)methoxy]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53339174
2-amino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 141271063
N-(3-amino-4-methylphenyl)-3-hydroxy-5-(trifluoromethyl)benzamide
CID 143654172
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid?
The IUPAC name of N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid (CID 162621852) is N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.O=C(O)c1cnc(Nc2ccccc2)s1.
What is the InChIKey of N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid?
The InChIKey is FBGOLLDWLJJXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O.C10H8N2O2S/c1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;13-9(14)8-6-11-10(15-8)12-7-4-2-1-3-5-7/h2-8H,19H2,1H3,(H,20,21);1-6H,(H,11,12)(H,13,14).
What are the key properties of N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid?
N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid has a molecular weight of 514.53 g/mol, XLogP of 6.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162621852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).