N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C19H26ClF3N2OS — CID 138487795

About N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 138487795) has the molecular formula C19H26ClF3N2OS and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 138487795
• Molecular Formula: C19H26ClF3N2OS
• Molecular Weight: 422.94 g/mol
• Exact Mass: 422.14
• IUPAC Name: N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
• SMILES: C=CCN1[C@@H]([C@H](NS(=O)C(C)(C)C)C(F)(F)F)CC[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C19H26ClF3N2OS/c1-5-11-25-15(13-7-6-8-14(20)12-13)9-10-16(25)17(19(21,22)23)24-27(26)18(2,3)4/h5-8,12,15-17,24H,1,9-11H2,2-4H3/t15-,16+,17-,27?/m0/s1
• InChIKey: UXGVRWZXLHIPCJ-DPVJUERSSA-N
• XLogP: 5.01
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 138487795) is N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is C=CCN1[C@@H]([C@H](NS(=O)C(C)(C)C)C(F)(F)F)CC[C@H]1c1cccc(Cl)c1.

What is the InChIKey of N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is UXGVRWZXLHIPCJ-DPVJUERSSA-N. The full InChI is InChI=1S/C19H26ClF3N2OS/c1-5-11-25-15(13-7-6-8-14(20)12-13)9-10-16(25)17(19(21,22)23)24-27(26)18(2,3)4/h5-8,12,15-17,24H,1,9-11H2,2-4H3/t15-,16+,17-,27?/m0/s1.

What are the key properties of N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?

N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 422.94 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 138487795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).