4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide

C20H19F3N2O4 — CID 122678357

IUPAC4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCC2(OC(F)(F)F)C=CC=C(c3ccccc3)C2)=C(O)C1=O
InChIInChI=1S/C20H19F3N2O4/c1-25-11-15(16(26)18(25)28)17(27)24-12-19(29-20(21,22)23)9-5-8-14(10-19)13-6-3-2-4-7-13/h2-9,26H,10-12H2,1H3,(H,24,27)
InChIKeyDJRIWMYBAVKCBK-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.71
Rot. Bonds5

About 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide

4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide (PubChem CID 122678357) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide
PubChem CID122678357
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCC2(OC(F)(F)F)C=CC=C(c3ccccc3)C2)=C(O)C1=O
InChIInChI=1S/C20H19F3N2O4/c1-25-11-15(16(26)18(25)28)17(27)24-12-19(29-20(21,22)23)9-5-8-14(10-19)13-6-3-2-4-7-13/h2-9,26H,10-12H2,1H3,(H,24,27)
InChIKeyDJRIWMYBAVKCBK-UHFFFAOYSA-N
XLogP2.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide (CID 122678357) is 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide is CN1CC(C(=O)NCC2(OC(F)(F)F)C=CC=C(c3ccccc3)C2)=C(O)C1=O.
What is the InChIKey of 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide?
The InChIKey is DJRIWMYBAVKCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-25-11-15(16(26)18(25)28)17(27)24-12-19(29-20(21,22)23)9-5-8-14(10-19)13-6-3-2-4-7-13/h2-9,26H,10-12H2,1H3,(H,24,27).
What are the key properties of 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide?
4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-5-oxo-N-[[5-phenyl-1-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methyl]-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 122678357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).