[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

C20H20F3N3O6 — CID 4858518

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCc1cc(C(=O)COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C20H20F3N3O6/c1-12-9-16(13(2)25(12)11-20(21,22)23)17(27)10-32-18(28)7-8-24-19(29)14-3-5-15(6-4-14)26(30)31/h3-6,9H,7-8,10-11H2,1-2H3,(H,24,29)
InChIKeyJZGZGTNFMODTIC-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.12
Rot. Bonds9

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 4858518) has the molecular formula C20H20F3N3O6 and a molecular weight of 455.39 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID4858518
Molecular FormulaC20H20F3N3O6
Molecular Weight455.39 g/mol
Exact Mass455.13
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCc1cc(C(=O)COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C20H20F3N3O6/c1-12-9-16(13(2)25(12)11-20(21,22)23)17(27)10-32-18(28)7-8-24-19(29)14-3-5-15(6-4-14)26(30)31/h3-6,9H,7-8,10-11H2,1-2H3,(H,24,29)
InChIKeyJZGZGTNFMODTIC-UHFFFAOYSA-N
XLogP3.12
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827031
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670990
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959574
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 42973095
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8642152
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 2394479
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2581407
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (CID 4858518) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is Cc1cc(C(=O)COC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is JZGZGTNFMODTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O6/c1-12-9-16(13(2)25(12)11-20(21,22)23)17(27)10-32-18(28)7-8-24-19(29)14-3-5-15(6-4-14)26(30)31/h3-6,9H,7-8,10-11H2,1-2H3,(H,24,29).
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 455.39 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 4858518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).