methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate

C25H25F3N2O4 — CID 3711389

IUPACmethyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C25H25F3N2O4/c1-16-22(24(29)32)23(18-9-6-10-19(15-18)34-25(26,27)28)20(11-12-21(31)33-2)30(16)14-13-17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3,(H2,29,32)
InChIKeyGVQCBPBFRILZIM-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.81
Rot. Bonds9

About methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate

methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate (PubChem CID 3711389) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate
PubChem CID3711389
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Namemethyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1CCc1ccccc1
InChIInChI=1S/C25H25F3N2O4/c1-16-22(24(29)32)23(18-9-6-10-19(15-18)34-25(26,27)28)20(11-12-21(31)33-2)30(16)14-13-17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3,(H2,29,32)
InChIKeyGVQCBPBFRILZIM-UHFFFAOYSA-N
XLogP4.81
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-propyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3775192
1-benzyl-2-methyl-5-propyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 4988191
1-benzyl-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3481918
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3730856
methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3711390
1-butyl-5-ethyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 5100318
methyl 3-[4-carbamoyl-5-methyl-3-(3-phenoxyphenyl)-1-(2-thiophen-2-ylethyl)pyrrol-2-yl]propanoate
CID 3574299
5-ethyl-2-methyl-1-(2-piperidin-1-ylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3474849
5-butyl-2-methyl-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 4989275
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-phenyl-5-propylpyrrole-3-carboxamide
CID 3700219
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate
CID 3766953
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate (CID 3711389) is methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1CCc1ccccc1.
What is the InChIKey of methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate?
The InChIKey is GVQCBPBFRILZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-16-22(24(29)32)23(18-9-6-10-19(15-18)34-25(26,27)28)20(11-12-21(31)33-2)30(16)14-13-17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3,(H2,29,32).
What are the key properties of methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate has a molecular weight of 474.48 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate is sourced from PubChem (CID 3711389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).