[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane

C26H37F3N2O2 — CID 142826796

About [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane

[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane (PubChem CID 142826796) has the molecular formula C26H37F3N2O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane.

Molecular Properties

• Compound Name: [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
• PubChem CID: 142826796
• Molecular Formula: C26H37F3N2O2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.28
• IUPAC Name: [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
• SMILES: CCC.O=C(C1CC[C@@H](NC2C3CCC2COC3)C1)N1CCc2ccc(C(F)(F)F)cc2C1
• InChI: InChI=1S/C23H29F3N2O2.C3H8/c24-23(25,26)19-5-3-14-7-8-28(11-18(14)9-19)22(29)15-4-6-20(10-15)27-21-16-1-2-17(21)13-30-12-16;1-3-2/h3,5,9,15-17,20-21,27H,1-2,4,6-8,10-13H2;3H2,1-2H3/t15?,16?,17?,20-,21?;/m1./s1
• InChIKey: NHGYHOTVSBIWMB-BOSAXMHNSA-N
• XLogP: 5.19
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?

The IUPAC name of [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane (CID 142826796) is [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane.

What is the SMILES notation for [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?

The canonical SMILES for [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane is CCC.O=C(C1CC[C@@H](NC2C3CCC2COC3)C1)N1CCc2ccc(C(F)(F)F)cc2C1.

What is the InChIKey of [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?

The InChIKey is NHGYHOTVSBIWMB-BOSAXMHNSA-N. The full InChI is InChI=1S/C23H29F3N2O2.C3H8/c24-23(25,26)19-5-3-14-7-8-28(11-18(14)9-19)22(29)15-4-6-20(10-15)27-21-16-1-2-17(21)13-30-12-16;1-3-2/h3,5,9,15-17,20-21,27H,1-2,4,6-8,10-13H2;3H2,1-2H3/t15?,16?,17?,20-,21?;/m1./s1.

What are the key properties of [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?

[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane has a molecular weight of 466.59 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane is sourced from PubChem (CID 142826796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).