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

C25H20F3N5O3 — CID 146593244

IUPAC2-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
InChIInChI=1S/C25H20F3N5O3/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/h3-14H,1-2H3,(H2,29,30,31,32,34,35)
InChIKeyMUVJMKWUTOQQHG-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.29
Rot. Bonds6

About 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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 146593244) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID146593244
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name2-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
InChIInChI=1S/C25H20F3N5O3/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/h3-14H,1-2H3,(H2,29,30,31,32,34,35)
InChIKeyMUVJMKWUTOQQHG-UHFFFAOYSA-N
XLogP5.29
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 146593244) is 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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 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.
What is the InChIKey of 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is MUVJMKWUTOQQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/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/h3-14H,1-2H3,(H2,29,30,31,32,34,35).
What are the key properties of 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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 495.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[(2-methylbenzoyl)amino]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 146593244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).