methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate

C11H13F3N2O3 — CID 18105528

IUPACmethyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C11H13F3N2O3/c1-5-7(10(18)19-3)6(2)16-8(5)9(17)15-4-11(12,13)14/h16H,4H2,1-3H3,(H,15,17)
InChIKeyQZRZXBHWBKIIHC-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.71
Rot. Bonds3

About methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate (PubChem CID 18105528) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate
PubChem CID18105528
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Namemethyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C11H13F3N2O3/c1-5-7(10(18)19-3)6(2)16-8(5)9(17)15-4-11(12,13)14/h16H,4H2,1-3H3,(H,15,17)
InChIKeyQZRZXBHWBKIIHC-UHFFFAOYSA-N
XLogP1.71
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71912470
methyl 5-[2-(diethylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29368914
methyl 5-[[2-(cyclopropylamino)-2-oxoethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17432796
methyl 5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 87043344
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
methyl 5-(4-methoxy-3,4-dioxobutanoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 99110372
methyl 2-ethyl-4-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55785342
methyl 2,4-dimethyl-5-(2-phenylsulfanylethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 34440664
methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27647414
2-O-(cyanomethyl) 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660216
methyl 2-methyl-5-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55971991
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate (CID 18105528) is methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NCC(F)(F)F)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate?
The InChIKey is QZRZXBHWBKIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-5-7(10(18)19-3)6(2)16-8(5)9(17)15-4-11(12,13)14/h16H,4H2,1-3H3,(H,15,17).
What are the key properties of methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate has a molecular weight of 278.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-(2,2,2-trifluoroethylcarbamoyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18105528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).