(3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C26H22F3IN2O — CID 162713222

About (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 162713222) has the molecular formula C26H22F3IN2O and a molecular weight of 562.37 g/mol. Its IUPAC name is (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 162713222
• Molecular Formula: C26H22F3IN2O
• Molecular Weight: 562.37 g/mol
• Exact Mass: 562.07
• IUPAC Name: (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
• SMILES: O=C1[C@@H](N[C@H]2CCc3ccccc32)C[C@@H](c2cccc(I)c2)N1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H22F3IN2O/c27-26(28,29)18-9-11-20(12-10-18)32-24(17-5-3-6-19(30)14-17)15-23(25(32)33)31-22-13-8-16-4-1-2-7-21(16)22/h1-7,9-12,14,22-24,31H,8,13,15H2/t22-,23-,24-/m0/s1
• InChIKey: HZVIXTVNXVLPFO-HJOGWXRNSA-N
• XLogP: 6.43
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.37
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The IUPAC name of (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 162713222) is (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1[C@@H](N[C@H]2CCc3ccccc32)C[C@@H](c2cccc(I)c2)N1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The InChIKey is HZVIXTVNXVLPFO-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H22F3IN2O/c27-26(28,29)18-9-11-20(12-10-18)32-24(17-5-3-6-19(30)14-17)15-23(25(32)33)31-22-13-8-16-4-1-2-7-21(16)22/h1-7,9-12,14,22-24,31H,8,13,15H2/t22-,23-,24-/m0/s1.

What are the key properties of (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

(3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 562.37 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 162713222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).