1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide

C12H12F3N3O5S — CID 60507617

IUPAC1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12F3N3O5S/c13-12(14,15)24(22,23)8-1-2-9(10(5-8)18(20)21)17-4-3-7(6-17)11(16)19/h1-2,5,7H,3-4,6H2,(H2,16,19)
InChIKeyNUGRZEPIBLXKQF-UHFFFAOYSA-N
MW367.31 g/mol
LogP1.20
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide

1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 60507617) has the molecular formula C12H12F3N3O5S and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID60507617
Molecular FormulaC12H12F3N3O5S
Molecular Weight367.31 g/mol
Exact Mass367.04
IUPAC Name1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12F3N3O5S/c13-12(14,15)24(22,23)8-1-2-9(10(5-8)18(20)21)17-4-3-7(6-17)11(16)19/h1-2,5,7H,3-4,6H2,(H2,16,19)
InChIKeyNUGRZEPIBLXKQF-UHFFFAOYSA-N
XLogP1.20
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 133381236
(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
CID 36722781
4-(2-methylpyrrolidin-1-yl)-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 133396059
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
CID 169371095
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
1-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]piperidine-4-carboxamide
CID 55346674
4-methyl-6-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364448
1-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 155962557
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide (CID 60507617) is 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is NUGRZEPIBLXKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O5S/c13-12(14,15)24(22,23)8-1-2-9(10(5-8)18(20)21)17-4-3-7(6-17)11(16)19/h1-2,5,7H,3-4,6H2,(H2,16,19).
What are the key properties of 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide?
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 367.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 60507617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).