N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen

C27H27FN4O2 — CID 154642039

About N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen

N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen (PubChem CID 154642039) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
• PubChem CID: 154642039
• Molecular Formula: C27H27FN4O2
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.21
• IUPAC Name: N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
• SMILES: [H]/N=C/c1cc(N2C(=O)C[C@H](NC(=O)C3CC3)[C@H]2c2ccccc2)ccc1Nc1ccc(F)cc1.[H][H]
• InChI: InChI=1S/C27H25FN4O2.H2/c28-20-8-10-21(11-9-20)30-23-13-12-22(14-19(23)16-29)32-25(33)15-24(31-27(34)18-6-7-18)26(32)17-4-2-1-3-5-17;/h1-5,8-14,16,18,24,26,29-30H,6-7,15H2,(H,31,34);1H/b29-16+;/t24-,26+;/m0./s1
• InChIKey: HDISBAHHZLSJND-QNIVRVPQSA-N
• XLogP: 5.19
• TPSA: 85.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen?

The IUPAC name of N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen (CID 154642039) is N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen.

What is the SMILES notation for N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen?

The canonical SMILES for N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen is [H]/N=C/c1cc(N2C(=O)C[C@H](NC(=O)C3CC3)[C@H]2c2ccccc2)ccc1Nc1ccc(F)cc1.[H][H].

What is the InChIKey of N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen?

The InChIKey is HDISBAHHZLSJND-QNIVRVPQSA-N. The full InChI is InChI=1S/C27H25FN4O2.H2/c28-20-8-10-21(11-9-20)30-23-13-12-22(14-19(23)16-29)32-25(33)15-24(31-27(34)18-6-7-18)26(32)17-4-2-1-3-5-17;/h1-5,8-14,16,18,24,26,29-30H,6-7,15H2,(H,31,34);1H/b29-16+;/t24-,26+;/m0./s1.

What are the key properties of N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen?

N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen has a molecular weight of 458.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen is sourced from PubChem (CID 154642039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).