(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C22H24FN3O4 — CID 92895040

IUPAC(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C22H24FN3O4/c1-30-12-10-24-21(28)19-9-4-11-26(19)22(29)16-6-3-8-18(14-16)25-20(27)15-5-2-7-17(23)13-15/h2-3,5-8,13-14,19H,4,9-12H2,1H3,(H,24,28)(H,25,27)/t19-/m1/s1
InChIKeyIFSFIOCFCKZVTK-LJQANCHMSA-N
MW413.45 g/mol
LogP2.45
Rot. Bonds7

About (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 92895040) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID92895040
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C22H24FN3O4/c1-30-12-10-24-21(28)19-9-4-11-26(19)22(29)16-6-3-8-18(14-16)25-20(27)15-5-2-7-17(23)13-15/h2-3,5-8,13-14,19H,4,9-12H2,1H3,(H,24,28)(H,25,27)/t19-/m1/s1
InChIKeyIFSFIOCFCKZVTK-LJQANCHMSA-N
XLogP2.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729847
(2S)-N-cyclopentyl-1-[3-[(3-fluorobenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92895034
(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729848
(2R)-1-(3-fluorobenzoyl)-N-(3-fluorophenyl)pyrrolidine-2-carboxamide
CID 51605341
(2S)-1-(3-fluorobenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 51606138
1-(3-fluorobenzoyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 25239363
1-[3-[(3-methylbenzoyl)amino]benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815932
1-[3-[(3-chlorobenzoyl)amino]benzoyl]-N-ethylpyrrolidine-2-carboxamide
CID 50816123
1-[3-[(2-methoxybenzoyl)amino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 50815967
1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50816015
1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
1-(3-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 46757142

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 92895040) is (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is IFSFIOCFCKZVTK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-30-12-10-24-21(28)19-9-4-11-26(19)22(29)16-6-3-8-18(14-16)25-20(27)15-5-2-7-17(23)13-15/h2-3,5-8,13-14,19H,4,9-12H2,1H3,(H,24,28)(H,25,27)/t19-/m1/s1.
What are the key properties of (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[(3-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 92895040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).