ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate

C26H20F3N3O4 — CID 71597379

IUPACethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2ccc(C(=O)NCc3ccccn3)cc12
InChIInChI=1S/C26H20F3N3O4/c1-2-36-25(35)20-14-22(23(33)16-6-8-18(9-7-16)26(27,28)29)32-12-10-17(13-21(20)32)24(34)31-15-19-5-3-4-11-30-19/h3-14H,2,15H2,1H3,(H,31,34)
InChIKeyUPUIEEMYRCLETH-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.69
Rot. Bonds7

About ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate

ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate (PubChem CID 71597379) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate
PubChem CID71597379
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Nameethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2ccc(C(=O)NCc3ccccn3)cc12
InChIInChI=1S/C26H20F3N3O4/c1-2-36-25(35)20-14-22(23(33)16-6-8-18(9-7-16)26(27,28)29)32-12-10-17(13-21(20)32)24(34)31-15-19-5-3-4-11-30-19/h3-14H,2,15H2,1H3,(H,31,34)
InChIKeyUPUIEEMYRCLETH-UHFFFAOYSA-N
XLogP4.69
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-3-(methoxycarbonyl)-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 9959716
Ethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 14900032
Ethyl 5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 16090079
Methyl 1-[(3-carbamimidoylphenyl)methyl]-2-[(1-methylpyridin-1-ium-4-yl)methylcarbamoyl]indole-3-carboxylate;2,2,2-trifluoroacetate
CID 9959715
Ethyl (9aS)-5-oxo-4-[4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 44532691
2-Pyridin-2-ylethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188471
3-Piperidin-1-ylpropyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188474
Dimethyl 3-benzoyl-1,2-indolizinedicarboxylate
CID 820872
Ethyl 3-acetyl-1-indolizinecarboxylate
CID 838368
1-[2-(1H-Indol-3-yl)-2-oxo-acetyl]-piperidine-3-carboxylic acid benzyl ester
CID 15547888
Ethyl 7-fluoro-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 44567519
Ethyl 7-methyl-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 44567524

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate (CID 71597379) is ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2ccc(C(=O)NCc3ccccn3)cc12.
What is the InChIKey of ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate?
The InChIKey is UPUIEEMYRCLETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-2-36-25(35)20-14-22(23(33)16-6-8-18(9-7-16)26(27,28)29)32-12-10-17(13-21(20)32)24(34)31-15-19-5-3-4-11-30-19/h3-14H,2,15H2,1H3,(H,31,34).
What are the key properties of ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate?
ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate has a molecular weight of 495.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(pyridin-2-ylmethylcarbamoyl)-3-[4-(trifluoromethyl)benzoyl]indolizine-1-carboxylate is sourced from PubChem (CID 71597379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).