[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate

C19H17F3N4O4 — CID 18099326

IUPAC[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1C
InChIInChI=1S/C19H17F3N4O4/c1-10-11(2)30-12(3)17(10)18(28)29-7-16(27)25-14-6-13(19(20,21)22)4-5-15(14)26-9-23-8-24-26/h4-6,8-9H,7H2,1-3H3,(H,25,27)
InChIKeyCQKWQWSGWRLPMH-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.60
Rot. Bonds5

About [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate

[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate (PubChem CID 18099326) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate
PubChem CID18099326
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate
SMILESCc1oc(C)c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1C
InChIInChI=1S/C19H17F3N4O4/c1-10-11(2)30-12(3)17(10)18(28)29-7-16(27)25-14-6-13(19(20,21)22)4-5-15(14)26-9-23-8-24-26/h4-6,8-9H,7H2,1-3H3,(H,25,27)
InChIKeyCQKWQWSGWRLPMH-UHFFFAOYSA-N
XLogP3.60
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41422163
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 4-prop-2-enoxybenzoate
CID 55569610
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34565910
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
2-(2-propoxyphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 16549157
ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate
CID 55989211
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetamide
CID 99800755
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 42114984
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34673257
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 55621377

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate (CID 18099326) is [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate is Cc1oc(C)c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1C.
What is the InChIKey of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate?
The InChIKey is CQKWQWSGWRLPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-10-11(2)30-12(3)17(10)18(28)29-7-16(27)25-14-6-13(19(20,21)22)4-5-15(14)26-9-23-8-24-26/h4-6,8-9H,7H2,1-3H3,(H,25,27).
What are the key properties of [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate?
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate has a molecular weight of 422.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate is sourced from PubChem (CID 18099326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).