4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide

C21H19F3N2O4 — CID 90330464

IUPAC4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide
SMILESC[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O4/c1-12(25-19(28)16-11-26(2)20(29)18(16)27)13-6-5-7-14(10-13)15-8-3-4-9-17(15)30-21(22,23)24/h3-10,12,27H,11H2,1-2H3,(H,25,28)/t12-/m1/s1
InChIKeyGSPPUXSGERNXNV-GFCCVEGCSA-N
MW420.39 g/mol
LogP3.71
Rot. Bonds5

About 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide

4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide (PubChem CID 90330464) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide
PubChem CID90330464
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide
SMILESC[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O4/c1-12(25-19(28)16-11-26(2)20(29)18(16)27)13-6-5-7-14(10-13)15-8-3-4-9-17(15)30-21(22,23)24/h3-10,12,27H,11H2,1-2H3,(H,25,28)/t12-/m1/s1
InChIKeyGSPPUXSGERNXNV-GFCCVEGCSA-N
XLogP3.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.71
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-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide (CID 90330464) is 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide is C[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide?
The InChIKey is GSPPUXSGERNXNV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-12(25-19(28)16-11-26(2)20(29)18(16)27)13-6-5-7-14(10-13)15-8-3-4-9-17(15)30-21(22,23)24/h3-10,12,27H,11H2,1-2H3,(H,25,28)/t12-/m1/s1.
What are the key properties of 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide?
4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 3.71, 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-[(1R)-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90330464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).