2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide

C22H23FN4O2 — CID 166989453

IUPAC2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide
SMILES[H]/N=C/c1cc(N2CC(NC(=O)CC3CC3)CC2=O)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-16-3-5-17(6-4-16)25-20-8-7-19(10-15(20)12-24)27-13-18(11-22(27)29)26-21(28)9-14-1-2-14/h3-8,10,12,14,18,24-25H,1-2,9,11,13H2,(H,26,28)/b24-12+
InChIKeyUPHXWXLVHOMIOJ-WYMPLXKRSA-N
MW394.45 g/mol
LogP3.59
Rot. Bonds7

About 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide

2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide (PubChem CID 166989453) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide
PubChem CID166989453
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide
SMILES[H]/N=C/c1cc(N2CC(NC(=O)CC3CC3)CC2=O)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-16-3-5-17(6-4-16)25-20-8-7-19(10-15(20)12-24)27-13-18(11-22(27)29)26-21(28)9-14-1-2-14/h3-8,10,12,14,18,24-25H,1-2,9,11,13H2,(H,26,28)/b24-12+
InChIKeyUPHXWXLVHOMIOJ-WYMPLXKRSA-N
XLogP3.59
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 131952175
N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
CID 154642039
[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548387
2-(4-fluorophenyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254979
1-cyclopentyl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970310
1-cyclopentyl-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548063
1-cyclopentyl-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548061
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970352
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 7552255
4-fluoro-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 16822276
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 97136714
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 97136715

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide (CID 166989453) is 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide is [H]/N=C/c1cc(N2CC(NC(=O)CC3CC3)CC2=O)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide?
The InChIKey is UPHXWXLVHOMIOJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-16-3-5-17(6-4-16)25-20-8-7-19(10-15(20)12-24)27-13-18(11-22(27)29)26-21(28)9-14-1-2-14/h3-8,10,12,14,18,24-25H,1-2,9,11,13H2,(H,26,28)/b24-12+.
What are the key properties of 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide?
2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide has a molecular weight of 394.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 166989453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).