[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

C19H20ClF3N2O4 — CID 46640267

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C19H20ClF3N2O4/c1-10-7-14(11(2)25(10)9-19(21,22)23)18(27)29-12(3)17(26)24-15-8-13(20)5-6-16(15)28-4/h5-8,12H,9H2,1-4H3,(H,24,26)
InChIKeyZTWGZADARYCECO-UHFFFAOYSA-N
MW432.83 g/mol
LogP4.51
Rot. Bonds6

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (PubChem CID 46640267) has the molecular formula C19H20ClF3N2O4 and a molecular weight of 432.83 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
PubChem CID46640267
Molecular FormulaC19H20ClF3N2O4
Molecular Weight432.83 g/mol
Exact Mass432.11
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C19H20ClF3N2O4/c1-10-7-14(11(2)25(10)9-19(21,22)23)18(27)29-12(3)17(26)24-15-8-13(20)5-6-16(15)28-4/h5-8,12H,9H2,1-4H3,(H,24,26)
InChIKeyZTWGZADARYCECO-UHFFFAOYSA-N
XLogP4.51
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993770
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55422902
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993767
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911944
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 16505344

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (CID 46640267) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cc(C)n(CC(F)(F)F)c1C.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The InChIKey is ZTWGZADARYCECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O4/c1-10-7-14(11(2)25(10)9-19(21,22)23)18(27)29-12(3)17(26)24-15-8-13(20)5-6-16(15)28-4/h5-8,12H,9H2,1-4H3,(H,24,26).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate has a molecular weight of 432.83 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 46640267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).