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

C42H39F6N9O4 — CID 87364690

IUPAC2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(-n3ncnc3C(F)(F)F)cc(C(=O)NC3CC3)c2C(CN(C)C)C(N)=O)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1
InChIInChI=1S/C25H27F3N6O2.C17H12F3N3O2/c1-14-4-6-15(7-5-14)18-10-17(34-24(25(26,27)28)30-13-31-34)11-19(23(36)32-16-8-9-16)21(18)20(22(29)35)12-33(2)3;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/h4-7,10-11,13,16,20H,8-9,12H2,1-3H3,(H2,29,35)(H,32,36);2-9H,1H3,(H,24,25)
InChIKeyWFQMUVOQXZSAHA-UHFFFAOYSA-N
MW847.82 g/mol
LogP7.24
Rot. Bonds11

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

2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 87364690) has the molecular formula C42H39F6N9O4 and a molecular weight of 847.82 g/mol. Its IUPAC name is 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID87364690
Molecular FormulaC42H39F6N9O4
Molecular Weight847.82 g/mol
Exact Mass847.30
IUPAC Name2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(-n3ncnc3C(F)(F)F)cc(C(=O)NC3CC3)c2C(CN(C)C)C(N)=O)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1
InChIInChI=1S/C25H27F3N6O2.C17H12F3N3O2/c1-14-4-6-15(7-5-14)18-10-17(34-24(25(26,27)28)30-13-31-34)11-19(23(36)32-16-8-9-16)21(18)20(22(29)35)12-33(2)3;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/h4-7,10-11,13,16,20H,8-9,12H2,1-3H3,(H2,29,35)(H,32,36);2-9H,1H3,(H,24,25)
InChIKeyWFQMUVOQXZSAHA-UHFFFAOYSA-N
XLogP7.24
TPSA174.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.82
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;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 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid (CID 87364690) is 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid is Cc1ccc(-c2cc(-n3ncnc3C(F)(F)F)cc(C(=O)NC3CC3)c2C(CN(C)C)C(N)=O)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is WFQMUVOQXZSAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2.C17H12F3N3O2/c1-14-4-6-15(7-5-14)18-10-17(34-24(25(26,27)28)30-13-31-34)11-19(23(36)32-16-8-9-16)21(18)20(22(29)35)12-33(2)3;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/h4-7,10-11,13,16,20H,8-9,12H2,1-3H3,(H2,29,35)(H,32,36);2-9H,1H3,(H,24,25).
What are the key properties of 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid?
2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 847.82 g/mol, XLogP of 7.24, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 87364690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).