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

C25H22F3N5O2 — CID 146650067

IUPAC2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(NCCc2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N5O2/c1-17-7-5-6-10-21(17)22(34)30-24-31-23(29-16-15-18-8-3-2-4-9-18)32-33(24)19-11-13-20(14-12-19)35-25(26,27)28/h2-14H,15-16H2,1H3,(H2,29,30,31,32,34)
InChIKeyYKZJJUSQBCXCQJ-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.38
Rot. Bonds8

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

2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 146650067) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID146650067
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(NCCc2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F3N5O2/c1-17-7-5-6-10-21(17)22(34)30-24-31-23(29-16-15-18-8-3-2-4-9-18)32-33(24)19-11-13-20(14-12-19)35-25(26,27)28/h2-14H,15-16H2,1H3,(H2,29,30,31,32,34)
InChIKeyYKZJJUSQBCXCQJ-UHFFFAOYSA-N
XLogP5.38
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.38
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-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 146650067) is 2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is Cc1ccccc1C(=O)Nc1nc(NCCc2ccccc2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is YKZJJUSQBCXCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-17-7-5-6-10-21(17)22(34)30-24-31-23(29-16-15-18-8-3-2-4-9-18)32-33(24)19-11-13-20(14-12-19)35-25(26,27)28/h2-14H,15-16H2,1H3,(H2,29,30,31,32,34).
What are the key properties of 2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
2-methyl-N-[5-(2-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 481.48 g/mol, XLogP of 5.38, 8 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-phenylethylamino)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 146650067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).