2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

C49H41F3N10O5 — CID 157315658

IUPAC2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(OC(F)(F)F)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccccc2)n1
InChIInChI=1S/C25H20F3N5O3.C24H21N5O2/c1-15-7-3-5-9-19(15)21(34)29-23-31-24(30-22(35)20-10-6-4-8-16(20)2)33(32-23)17-11-13-18(14-12-17)36-25(26,27)28;1-16-10-6-8-14-19(16)21(30)25-23-27-24(29(28-23)18-12-4-3-5-13-18)26-22(31)20-15-9-7-11-17(20)2/h3-14H,1-2H3,(H2,29,30,31,32,34,35);3-15H,1-2H3,(H2,25,26,27,28,30,31)
InChIKeyBDOFLJIACFGBSJ-UHFFFAOYSA-N
MW906.93 g/mol
LogP9.68
Rot. Bonds11

About 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 157315658) has the molecular formula C49H41F3N10O5 and a molecular weight of 906.93 g/mol. Its IUPAC name is 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID157315658
Molecular FormulaC49H41F3N10O5
Molecular Weight906.93 g/mol
Exact Mass906.32
IUPAC Name2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(OC(F)(F)F)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccccc2)n1
InChIInChI=1S/C25H20F3N5O3.C24H21N5O2/c1-15-7-3-5-9-19(15)21(34)29-23-31-24(30-22(35)20-10-6-4-8-16(20)2)33(32-23)17-11-13-18(14-12-17)36-25(26,27)28;1-16-10-6-8-14-19(16)21(30)25-23-27-24(29(28-23)18-12-4-3-5-13-18)26-22(31)20-15-9-7-11-17(20)2/h3-14H,1-2H3,(H2,29,30,31,32,34,35);3-15H,1-2H3,(H2,25,26,27,28,30,31)
InChIKeyBDOFLJIACFGBSJ-UHFFFAOYSA-N
XLogP9.68
TPSA187.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.93
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-phenyl-1H-1,2,4-triazol-3-yl]-4-methoxybenzamide
CID 1290337
N-[3-(4-Fluorobenzamido)-1-phenyl-1H-1,2,4-triazol-5-YL]-4-methoxybenzamide
CID 22331264
4-fluoro-N-[5-(4-methoxyanilino)-1-phenyl-1,2,4-triazol-3-yl]benzamide
CID 132191025
N-[5-benzamido-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
CID 134472118
2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
CID 146593244
N-[5-[(4-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
CID 146649823
N-[5-[(3-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
CID 146649841
N-[5-[(4-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
CID 146649866
N-[5-[(3-methoxyphenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
CID 146649869
N-[5-[(2-chlorophenyl)methylamino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
CID 146649871
2-methyl-N-[5-[[(1S)-1-phenylethyl]amino]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
CID 146649872
N-[5-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-methylbenzamide
CID 146650014

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 157315658) is 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccc(OC(F)(F)F)cc2)n1.Cc1ccccc1C(=O)Nc1nc(NC(=O)c2ccccc2C)n(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is BDOFLJIACFGBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3.C24H21N5O2/c1-15-7-3-5-9-19(15)21(34)29-23-31-24(30-22(35)20-10-6-4-8-16(20)2)33(32-23)17-11-13-18(14-12-17)36-25(26,27)28;1-16-10-6-8-14-19(16)21(30)25-23-27-24(29(28-23)18-12-4-3-5-13-18)26-22(31)20-15-9-7-11-17(20)2/h3-14H,1-2H3,(H2,29,30,31,32,34,35);3-15H,1-2H3,(H2,25,26,27,28,30,31).
What are the key properties of 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 906.93 g/mol, XLogP of 9.68, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-phenyl-1,2,4-triazol-3-yl]benzamide;2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 157315658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).