4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide

C15H15F3N2O4 — CID 90709312

IUPAC4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
SMILESCON(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cn(C)c(O)c1O
InChIInChI=1S/C15H15F3N2O4/c1-19-8-11(12(21)14(19)23)13(22)20(24-2)7-9-3-5-10(6-4-9)15(16,17)18/h3-6,8,21,23H,7H2,1-2H3
InChIKeyCTGFFIKTHRAMJI-UHFFFAOYSA-N
MW344.29 g/mol
LogP2.66
Rot. Bonds4

About 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide

4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 90709312) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
PubChem CID90709312
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
SMILESCON(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cn(C)c(O)c1O
InChIInChI=1S/C15H15F3N2O4/c1-19-8-11(12(21)14(19)23)13(22)20(24-2)7-9-3-5-10(6-4-9)15(16,17)18/h3-6,8,21,23H,7H2,1-2H3
InChIKeyCTGFFIKTHRAMJI-UHFFFAOYSA-N
XLogP2.66
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
CID 59098247
2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
CID 72516184
N-benzyl-2-hydroxy-N-methoxybenzamide
CID 135068779
3-hydroxy-1-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71548055
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
N-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 91541897
N,2-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]benzamide
CID 155768785
3-hydroxy-1-methyl-2-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine-4-carboxamide
CID 90342550
N-cyclopropyl-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 78851238
N-[1,4-dihydropyrimidine-6-carbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxy-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrimidine-6-carboxamide
CID 89156210
methyl 2-[methylsulfamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 122157965
N-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methylindole-3-carboxamide
CID 42785998

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide (CID 90709312) is 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide is CON(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cn(C)c(O)c1O.
What is the InChIKey of 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is CTGFFIKTHRAMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c1-19-8-11(12(21)14(19)23)13(22)20(24-2)7-9-3-5-10(6-4-9)15(16,17)18/h3-6,8,21,23H,7H2,1-2H3.
What are the key properties of 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 344.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-N-methoxy-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 90709312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).