ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate

C21H21F3N6O3 — CID 55989211

IUPACethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1C
InChIInChI=1S/C21H21F3N6O3/c1-3-33-20(32)29-16-6-4-5-15(13(16)2)26-10-19(31)28-17-9-14(21(22,23)24)7-8-18(17)30-12-25-11-27-30/h4-9,11-12,26H,3,10H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyHUZKJDBQNDJCAV-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.21
Rot. Bonds7

About ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate

ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate (PubChem CID 55989211) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate
PubChem CID55989211
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Nameethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1C
InChIInChI=1S/C21H21F3N6O3/c1-3-33-20(32)29-16-6-4-5-15(13(16)2)26-10-19(31)28-17-9-14(21(22,23)24)7-8-18(17)30-12-25-11-27-30/h4-9,11-12,26H,3,10H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyHUZKJDBQNDJCAV-UHFFFAOYSA-N
XLogP4.21
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25343018
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
N-(2-methylphenyl)-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]-propylamino]acetamide
CID 27221691
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 18099326
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8692735
2-(2-propoxyphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 16549157
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25495842
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34673257
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetamide
CID 99800755
2-(2-chloro-5-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8934525
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate (CID 55989211) is ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate is CCOC(=O)Nc1cccc(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1C.
What is the InChIKey of ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate?
The InChIKey is HUZKJDBQNDJCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-3-33-20(32)29-16-6-4-5-15(13(16)2)26-10-19(31)28-17-9-14(21(22,23)24)7-8-18(17)30-12-25-11-27-30/h4-9,11-12,26H,3,10H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate?
ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate has a molecular weight of 462.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-methyl-3-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]phenyl]carbamate is sourced from PubChem (CID 55989211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).