N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C19H18F3N3O3S — CID 4839896

IUPACN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H18F3N3O3S/c1-24(10-15(26)23-12-7-6-11(20)16(21)17(12)22)18(27)13-4-2-8-25(13)19(28)14-5-3-9-29-14/h3,5-7,9,13H,2,4,8,10H2,1H3,(H,23,26)
InChIKeyUYYZLOCAFPDIET-UHFFFAOYSA-N
MW425.43 g/mol
LogP2.87
Rot. Bonds5

About N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 4839896) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID4839896
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC NameN-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCN1C(=O)c1cccs1
InChIInChI=1S/C19H18F3N3O3S/c1-24(10-15(26)23-12-7-6-11(20)16(21)17(12)22)18(27)13-4-2-8-25(13)19(28)14-5-3-9-29-14/h3,5-7,9,13H,2,4,8,10H2,1H3,(H,23,26)
InChIKeyUYYZLOCAFPDIET-UHFFFAOYSA-N
XLogP2.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 4839896) is N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CCCN1C(=O)c1cccs1.
What is the InChIKey of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is UYYZLOCAFPDIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-24(10-15(26)23-12-7-6-11(20)16(21)17(12)22)18(27)13-4-2-8-25(13)19(28)14-5-3-9-29-14/h3,5-7,9,13H,2,4,8,10H2,1H3,(H,23,26).
What are the key properties of N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 425.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 4839896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).