ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide

C27H37F6N3O5 — CID 142827095

About ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide

ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide (PubChem CID 142827095) has the molecular formula C27H37F6N3O5 and a molecular weight of 597.60 g/mol. Its IUPAC name is ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide
• PubChem CID: 142827095
• Molecular Formula: C27H37F6N3O5
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.26
• IUPAC Name: ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide
• SMILES: CC.CC.O=C(C1CCC(N(C(=O)C(F)(F)F)C2CCOCC2)C1)N1CCc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C23H25F6N3O5.2C2H6/c24-22(25,26)15-9-14-12-30(6-3-18(14)19(11-15)32(35)36)20(33)13-1-2-17(10-13)31(21(34)23(27,28)29)16-4-7-37-8-5-16;2*1-2/h9,11,13,16-17H,1-8,10,12H2;2*1-2H3
• InChIKey: HBWOKVRBPHLCEM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 92.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide?

The IUPAC name of ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide (CID 142827095) is ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide.

What is the SMILES notation for ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide?

The canonical SMILES for ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide is CC.CC.O=C(C1CCC(N(C(=O)C(F)(F)F)C2CCOCC2)C1)N1CCc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])C1.

What is the InChIKey of ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide?

The InChIKey is HBWOKVRBPHLCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N3O5.2C2H6/c24-22(25,26)15-9-14-12-30(6-3-18(14)19(11-15)32(35)36)20(33)13-1-2-17(10-13)31(21(34)23(27,28)29)16-4-7-37-8-5-16;2*1-2/h9,11,13,16-17H,1-8,10,12H2;2*1-2H3.

What are the key properties of ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide?

ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide has a molecular weight of 597.60 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 142827095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).