5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide

C42H54F3N5O6 — CID 170735403

IUPAC5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide
SMILESC=C(/C=C\C)C(Oc1cc(C(=O)NCC)[nH]c1C(C)=O)c1ccccc1.CC.CC.CNC(=O)c1[nH]c(C(=O)NCC(F)(F)F)cc1OC(C)c1ccccc1
InChIInChI=1S/C21H24N2O3.C17H18F3N3O3.2C2H6/c1-5-10-14(3)20(16-11-8-7-9-12-16)26-18-13-17(21(25)22-6-2)23-19(18)15(4)24;1-10(11-6-4-3-5-7-11)26-13-8-12(23-14(13)16(25)21-2)15(24)22-9-17(18,19)20;2*1-2/h5,7-13,20,23H,3,6H2,1-2,4H3,(H,22,25);3-8,10,23H,9H2,1-2H3,(H,21,25)(H,22,24);2*1-2H3/b10-5-;;;
InChIKeyGDOWMZJVELFSDN-XCDUHFLKSA-N
MW781.92 g/mol
LogP9.08
Rot. Bonds14

About 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide

5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide (PubChem CID 170735403) has the molecular formula C42H54F3N5O6 and a molecular weight of 781.92 g/mol. Its IUPAC name is 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide
PubChem CID170735403
Molecular FormulaC42H54F3N5O6
Molecular Weight781.92 g/mol
Exact Mass781.40
IUPAC Name5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide
SMILESC=C(/C=C\C)C(Oc1cc(C(=O)NCC)[nH]c1C(C)=O)c1ccccc1.CC.CC.CNC(=O)c1[nH]c(C(=O)NCC(F)(F)F)cc1OC(C)c1ccccc1
InChIInChI=1S/C21H24N2O3.C17H18F3N3O3.2C2H6/c1-5-10-14(3)20(16-11-8-7-9-12-16)26-18-13-17(21(25)22-6-2)23-19(18)15(4)24;1-10(11-6-4-3-5-7-11)26-13-8-12(23-14(13)16(25)21-2)15(24)22-9-17(18,19)20;2*1-2/h5,7-13,20,23H,3,6H2,1-2,4H3,(H,22,25);3-8,10,23H,9H2,1-2H3,(H,21,25)(H,22,24);2*1-2H3/b10-5-;;;
InChIKeyGDOWMZJVELFSDN-XCDUHFLKSA-N
XLogP9.08
TPSA154.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.92
LogP ≤ 59.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-N-ethyl-2-N-methyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735599
5-N-ethyl-3-[(1R)-1-(3-methoxyphenyl)ethoxy]-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735483
2-N-methyl-3-(1-phenylethoxy)-5-N-propan-2-yl-1H-pyrrole-2,5-dicarboxamide
CID 174177876
3-[1-(4-cyanophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735497
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
CID 170735608
5-N-ethyl-3-[(3E,4Z)-3-ethylidene-6-fluorohepta-4,6-dien-2-yl]oxy-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735546
5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735431
5-N-(3,3-difluorocyclobutyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735617
3-[(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735492
3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735628
2-N-methyl-5-N-(oxetan-3-yl)-3-(1-phenylethoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735550

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide (CID 170735403) is 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide is C=C(/C=C\C)C(Oc1cc(C(=O)NCC)[nH]c1C(C)=O)c1ccccc1.CC.CC.CNC(=O)c1[nH]c(C(=O)NCC(F)(F)F)cc1OC(C)c1ccccc1.
What is the InChIKey of 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is GDOWMZJVELFSDN-XCDUHFLKSA-N. The full InChI is InChI=1S/C21H24N2O3.C17H18F3N3O3.2C2H6/c1-5-10-14(3)20(16-11-8-7-9-12-16)26-18-13-17(21(25)22-6-2)23-19(18)15(4)24;1-10(11-6-4-3-5-7-11)26-13-8-12(23-14(13)16(25)21-2)15(24)22-9-17(18,19)20;2*1-2/h5,7-13,20,23H,3,6H2,1-2,4H3,(H,22,25);3-8,10,23H,9H2,1-2H3,(H,21,25)(H,22,24);2*1-2H3/b10-5-;;;.
What are the key properties of 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide?
5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 781.92 g/mol, XLogP of 9.08, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 170735403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).