N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid

C42H43F6N9O3 — CID 87364693

IUPACN-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCC(N)CN(C)C.Cc1ccc(-c2cc(C(=O)NC3CC3)cc(-n3ncnc3C(F)(F)F)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1
InChIInChI=1S/C20H17F3N4O.C17H12F3N3O2.C5H14N2/c1-12-2-4-13(5-3-12)14-8-15(18(28)26-16-6-7-16)10-17(9-14)27-19(20(21,22)23)24-11-25-27;1-10-2-4-11(5-3-10)12-6-13(15(24)25)8-14(7-12)23-16(17(18,19)20)21-9-22-23;1-5(6)4-7(2)3/h2-5,8-11,16H,6-7H2,1H3,(H,26,28);2-9H,1H3,(H,24,25);5H,4,6H2,1-3H3
InChIKeyOZWMCIFJJSQXPI-UHFFFAOYSA-N
MW835.85 g/mol
LogP8.01
Rot. Bonds9

About N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid

N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 87364693) has the molecular formula C42H43F6N9O3 and a molecular weight of 835.85 g/mol. Its IUPAC name is N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound NameN-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID87364693
Molecular FormulaC42H43F6N9O3
Molecular Weight835.85 g/mol
Exact Mass835.34
IUPAC NameN-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCC(N)CN(C)C.Cc1ccc(-c2cc(C(=O)NC3CC3)cc(-n3ncnc3C(F)(F)F)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1
InChIInChI=1S/C20H17F3N4O.C17H12F3N3O2.C5H14N2/c1-12-2-4-13(5-3-12)14-8-15(18(28)26-16-6-7-16)10-17(9-14)27-19(20(21,22)23)24-11-25-27;1-10-2-4-11(5-3-10)12-6-13(15(24)25)8-14(7-12)23-16(17(18,19)20)21-9-22-23;1-5(6)4-7(2)3/h2-5,8-11,16H,6-7H2,1H3,(H,26,28);2-9H,1H3,(H,24,25);5H,4,6H2,1-3H3
InChIKeyOZWMCIFJJSQXPI-UHFFFAOYSA-N
XLogP8.01
TPSA157.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.85
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid (CID 87364693) is N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid is CC(N)CN(C)C.Cc1ccc(-c2cc(C(=O)NC3CC3)cc(-n3ncnc3C(F)(F)F)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1.
What is the InChIKey of N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is OZWMCIFJJSQXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O.C17H12F3N3O2.C5H14N2/c1-12-2-4-13(5-3-12)14-8-15(18(28)26-16-6-7-16)10-17(9-14)27-19(20(21,22)23)24-11-25-27;1-10-2-4-11(5-3-10)12-6-13(15(24)25)8-14(7-12)23-16(17(18,19)20)21-9-22-23;1-5(6)4-7(2)3/h2-5,8-11,16H,6-7H2,1H3,(H,26,28);2-9H,1H3,(H,24,25);5H,4,6H2,1-3H3.
What are the key properties of N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 835.85 g/mol, XLogP of 8.01, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 87364693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).