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

C21H19F3N2O3 — CID 90330565

IUPAC4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide
SMILESC[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H19F3N2O3/c1-12(25-19(28)17-11-26(2)20(29)18(17)27)13-5-3-6-14(9-13)15-7-4-8-16(10-15)21(22,23)24/h3-10,12,27H,11H2,1-2H3,(H,25,28)/t12-/m1/s1
InChIKeySBNAVHCFZFIWDS-GFCCVEGCSA-N
MW404.39 g/mol
LogP3.83
Rot. Bonds4

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

4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide (PubChem CID 90330565) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide
PubChem CID90330565
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide
SMILESC[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H19F3N2O3/c1-12(25-19(28)17-11-26(2)20(29)18(17)27)13-5-3-6-14(9-13)15-7-4-8-16(10-15)21(22,23)24/h3-10,12,27H,11H2,1-2H3,(H,25,28)/t12-/m1/s1
InChIKeySBNAVHCFZFIWDS-GFCCVEGCSA-N
XLogP3.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide?
The IUPAC name of 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide (CID 90330565) is 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide?
The canonical SMILES for 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide is C[C@@H](NC(=O)C1=C(O)C(=O)N(C)C1)c1cccc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide?
The InChIKey is SBNAVHCFZFIWDS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-12(25-19(28)17-11-26(2)20(29)18(17)27)13-5-3-6-14(9-13)15-7-4-8-16(10-15)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-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide?
4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-5-oxo-N-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90330565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).