1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide

C12H12F3N3O3 — CID 168697980

IUPAC1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2ccc(OC(F)(F)F)cc2N)C1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)21-7-1-2-9(8(16)4-7)18-5-6(11(17)20)3-10(18)19/h1-2,4,6H,3,5,16H2,(H2,17,20)
InChIKeyPWBGNYCNHGQMGD-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.01
Rot. Bonds3

About 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide

1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 168697980) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID168697980
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2ccc(OC(F)(F)F)cc2N)C1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)21-7-1-2-9(8(16)4-7)18-5-6(11(17)20)3-10(18)19/h1-2,4,6H,3,5,16H2,(H2,17,20)
InChIKeyPWBGNYCNHGQMGD-UHFFFAOYSA-N
XLogP1.01
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691693
methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168694604
4-amino-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168699736
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
CID 168689366
1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168697665
1-[2-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697662
1-(4-bromo-2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697577
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
CID 168696744
1-(2,4-difluorophenyl)-N-methyl-5-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55617951
1-(2,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696695
1-[3-fluoro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698399

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 168697980) is 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N(c2ccc(OC(F)(F)F)cc2N)C1.
What is the InChIKey of 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PWBGNYCNHGQMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)21-7-1-2-9(8(16)4-7)18-5-6(11(17)20)3-10(18)19/h1-2,4,6H,3,5,16H2,(H2,17,20).
What are the key properties of 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 303.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168697980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).