(3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one

C25H25F3N4O4S — CID 91427347

About (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one

(3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one (PubChem CID 91427347) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one
• PubChem CID: 91427347
• Molecular Formula: C25H25F3N4O4S
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.15
• IUPAC Name: (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one
• SMILES: [N-]=[N+]=N[C@H]1CC[C@H](N2CC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C25H25F3N4O4S/c26-25(27,28)18-6-4-5-16(13-18)23(33)21-11-12-32(24(21)34)22-10-9-19(30-31-29)14-17(22)15-37(35,36)20-7-2-1-3-8-20/h1-8,13,17,19,21-22H,9-12,14-15H2/t17-,19+,21-,22+/m1/s1
• InChIKey: PRXPJENGUOSESF-YKWDRNOUSA-N
• XLogP: 5.06
• TPSA: 120.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one?

The IUPAC name of (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one (CID 91427347) is (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one.

What is the SMILES notation for (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one?

The canonical SMILES for (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one is [N-]=[N+]=N[C@H]1CC[C@H](N2CC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one?

The InChIKey is PRXPJENGUOSESF-YKWDRNOUSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c26-25(27,28)18-6-4-5-16(13-18)23(33)21-11-12-32(24(21)34)22-10-9-19(30-31-29)14-17(22)15-37(35,36)20-7-2-1-3-8-20/h1-8,13,17,19,21-22H,9-12,14-15H2/t17-,19+,21-,22+/m1/s1.

What are the key properties of (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one?

(3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one has a molecular weight of 534.56 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one is sourced from PubChem (CID 91427347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).