N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide

C18H23F3N2O6S — CID 143448077

About N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide

N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide (PubChem CID 143448077) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
• PubChem CID: 143448077
• Molecular Formula: C18H23F3N2O6S
• Molecular Weight: 452.45 g/mol
• Exact Mass: 452.12
• IUPAC Name: N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
• SMILES: CC1(C)OC[C@H]([C@@H](CS(=O)(=O)N2CCc3ccc(C(F)(F)F)cc3C2)N(O)C=O)O1
• InChI: InChI=1S/C18H23F3N2O6S/c1-17(2)28-9-16(29-17)15(23(25)11-24)10-30(26,27)22-6-5-12-3-4-14(18(19,20)21)7-13(12)8-22/h3-4,7,11,15-16,25H,5-6,8-10H2,1-2H3/t15-,16-/m1/s1
• InChIKey: JIPISKQEGLKCDG-HZPDHXFCSA-N
• XLogP: 1.76
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide?

The IUPAC name of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide (CID 143448077) is N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide.

What is the SMILES notation for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide?

The canonical SMILES for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide is CC1(C)OC[C@H]([C@@H](CS(=O)(=O)N2CCc3ccc(C(F)(F)F)cc3C2)N(O)C=O)O1.

What is the InChIKey of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide?

The InChIKey is JIPISKQEGLKCDG-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H23F3N2O6S/c1-17(2)28-9-16(29-17)15(23(25)11-24)10-30(26,27)22-6-5-12-3-4-14(18(19,20)21)7-13(12)8-22/h3-4,7,11,15-16,25H,5-6,8-10H2,1-2H3/t15-,16-/m1/s1.

What are the key properties of N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide?

N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide has a molecular weight of 452.45 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide is sourced from PubChem (CID 143448077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).