methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate

C19H20F3N3O4 — CID 9197590

IUPACmethyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C19H20F3N3O4/c1-9-15(19(28)29-4)10(2)23-18(9)13(26)7-25(3)8-14(27)24-12-6-5-11(20)16(21)17(12)22/h5-6,23H,7-8H2,1-4H3,(H,24,27)
InChIKeyFYYGTTMBSRBQBS-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.59
Rot. Bonds7

About methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 9197590) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID9197590
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namemethyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C19H20F3N3O4/c1-9-15(19(28)29-4)10(2)23-18(9)13(26)7-25(3)8-14(27)24-12-6-5-11(20)16(21)17(12)22/h5-6,23H,7-8H2,1-4H3,(H,24,27)
InChIKeyFYYGTTMBSRBQBS-UHFFFAOYSA-N
XLogP2.59
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9034576
methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27244737
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086
2-[2-aminoethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 62686094
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 5-[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9168578
2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550801
methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9039402
2-[[2-(2-acetylanilino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197970
2-[[2-(2-ethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197791
methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate
CID 8550979

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate (CID 9197590) is methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FYYGTTMBSRBQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-9-15(19(28)29-4)10(2)23-18(9)13(26)7-25(3)8-14(27)24-12-6-5-11(20)16(21)17(12)22/h5-6,23H,7-8H2,1-4H3,(H,24,27).
What are the key properties of methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9197590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).