N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

C24H18F5N3O2Se — CID 176646813

IUPACN-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESCN1CC(c2ccc(C(F)(F)F)nc2)C([Se]c2ccccc2)(C(=O)Nc2cccc(F)c2F)C1=O
InChIInChI=1S/C24H18F5N3O2Se/c1-32-13-16(14-10-11-19(30-12-14)24(27,28)29)23(22(32)34,35-15-6-3-2-4-7-15)21(33)31-18-9-5-8-17(25)20(18)26/h2-12,16H,13H2,1H3,(H,31,33)
InChIKeyMNNSANXNYXYZEA-UHFFFAOYSA-N
MW554.38 g/mol
LogP3.76
Rot. Bonds5

About N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 176646813) has the molecular formula C24H18F5N3O2Se and a molecular weight of 554.38 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID176646813
Molecular FormulaC24H18F5N3O2Se
Molecular Weight554.38 g/mol
Exact Mass555.05
IUPAC NameN-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESCN1CC(c2ccc(C(F)(F)F)nc2)C([Se]c2ccccc2)(C(=O)Nc2cccc(F)c2F)C1=O
InChIInChI=1S/C24H18F5N3O2Se/c1-32-13-16(14-10-11-19(30-12-14)24(27,28)29)23(22(32)34,35-15-6-3-2-4-7-15)21(33)31-18-9-5-8-17(25)20(18)26/h2-12,16H,13H2,1H3,(H,31,33)
InChIKeyMNNSANXNYXYZEA-UHFFFAOYSA-N
XLogP3.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (CID 176646813) is N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is CN1CC(c2ccc(C(F)(F)F)nc2)C([Se]c2ccccc2)(C(=O)Nc2cccc(F)c2F)C1=O.
What is the InChIKey of N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is MNNSANXNYXYZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O2Se/c1-32-13-16(14-10-11-19(30-12-14)24(27,28)29)23(22(32)34,35-15-6-3-2-4-7-15)21(33)31-18-9-5-8-17(25)20(18)26/h2-12,16H,13H2,1H3,(H,31,33).
What are the key properties of N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 554.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-1-methyl-2-oxo-3-phenylselanyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 176646813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).