ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C18H18F4N2O3 — CID 43954016

IUPACethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(C)n1C
InChIInChI=1S/C18H18F4N2O3/c1-5-27-17(26)15-9(2)14(10(3)24(15)4)16(25)23-11-6-7-13(19)12(8-11)18(20,21)22/h6-8H,5H2,1-4H3,(H,23,25)
InChIKeyIMVUKEAJMNHRGG-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.23
Rot. Bonds4

About ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 43954016) has the molecular formula C18H18F4N2O3 and a molecular weight of 386.35 g/mol. Its IUPAC name is ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID43954016
Molecular FormulaC18H18F4N2O3
Molecular Weight386.35 g/mol
Exact Mass386.13
IUPAC Nameethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(C)n1C
InChIInChI=1S/C18H18F4N2O3/c1-5-27-17(26)15-9(2)14(10(3)24(15)4)16(25)23-11-6-7-13(19)12(8-11)18(20,21)22/h6-8H,5H2,1-4H3,(H,23,25)
InChIKeyIMVUKEAJMNHRGG-UHFFFAOYSA-N
XLogP4.23
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
CID 155177309
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate
CID 156847739
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 7117186
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
CID 43953939
ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
CID 146476362
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate
CID 155705760
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 43954016) is ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(C)n1C.
What is the InChIKey of ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is IMVUKEAJMNHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3/c1-5-27-17(26)15-9(2)14(10(3)24(15)4)16(25)23-11-6-7-13(19)12(8-11)18(20,21)22/h6-8H,5H2,1-4H3,(H,23,25).
What are the key properties of ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 386.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 43954016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).