(2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate

C20H14F6N4O4 — CID 155250510

IUPAC(2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate
SMILESCN(Cc1n[nH]nc1C(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H14F6N4O4/c1-30(10-15-16(28-29-27-15)17(31)33-18(32)19(21,22)23)13-6-2-11(3-7-13)12-4-8-14(9-5-12)34-20(24,25)26/h2-9H,10H2,1H3,(H,27,28,29)
InChIKeyXOTLHAAXTUTJQH-UHFFFAOYSA-N
MW488.34 g/mol
LogP4.25
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate

(2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate (PubChem CID 155250510) has the molecular formula C20H14F6N4O4 and a molecular weight of 488.34 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate
PubChem CID155250510
Molecular FormulaC20H14F6N4O4
Molecular Weight488.34 g/mol
Exact Mass488.09
IUPAC Name(2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate
SMILESCN(Cc1n[nH]nc1C(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C20H14F6N4O4/c1-30(10-15-16(28-29-27-15)17(31)33-18(32)19(21,22)23)13-6-2-11(3-7-13)12-4-8-14(9-5-12)34-20(24,25)26/h2-9H,10H2,1H3,(H,27,28,29)
InChIKeyXOTLHAAXTUTJQH-UHFFFAOYSA-N
XLogP4.25
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542908
(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate
CID 155250297
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2H-triazole-4-carboxylic acid
CID 155250183
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine
CID 143309707
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
N-methyl-N-(2-phenylethyl)-4-(trifluoromethoxy)aniline
CID 91523939
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 154815090

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate (CID 155250510) is (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate is CN(Cc1n[nH]nc1C(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate?
The InChIKey is XOTLHAAXTUTJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O4/c1-30(10-15-16(28-29-27-15)17(31)33-18(32)19(21,22)23)13-6-2-11(3-7-13)12-4-8-14(9-5-12)34-20(24,25)26/h2-9H,10H2,1H3,(H,27,28,29).
What are the key properties of (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate has a molecular weight of 488.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 155250510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).