[(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate

C45H62F3N3O6 — CID 160865377

About [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate

[(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 160865377) has the molecular formula C45H62F3N3O6 and a molecular weight of 798.00 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate
• PubChem CID: 160865377
• Molecular Formula: C45H62F3N3O6
• Molecular Weight: 798.00 g/mol
• Exact Mass: 797.46
• IUPAC Name: [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate
• SMILES: C=CC[C@]1(C(=O)OCc2ccccc2)CC[C@@H](NC(=O)OC(C)(C)C)C1.CCC[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1
• InChI: InChI=1S/C24H33F3N2O2.C21H29NO4/c1-2-9-23(10-5-21(15-23)28-20-7-12-31-13-8-20)22(30)29-11-6-17-3-4-19(24(25,26)27)14-18(17)16-29;1-5-12-21(18(23)25-15-16-9-7-6-8-10-16)13-11-17(14-21)22-19(24)26-20(2,3)4/h3-4,14,20-21,28H,2,5-13,15-16H2,1H3;5-10,17H,1,11-15H2,2-4H3,(H,22,24)/t21-,23+;17-,21+/m11/s1
• InChIKey: SLAULFWVDUBJRZ-FSVOTEEISA-N
• XLogP: 9.07
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.00
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate?

The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate (CID 160865377) is [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate.

What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate?

The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate is C=CC[C@]1(C(=O)OCc2ccccc2)CC[C@@H](NC(=O)OC(C)(C)C)C1.CCC[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.

What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate?

The InChIKey is SLAULFWVDUBJRZ-FSVOTEEISA-N. The full InChI is InChI=1S/C24H33F3N2O2.C21H29NO4/c1-2-9-23(10-5-21(15-23)28-20-7-12-31-13-8-20)22(30)29-11-6-17-3-4-19(24(25,26)27)14-18(17)16-29;1-5-12-21(18(23)25-15-16-9-7-6-8-10-16)13-11-17(14-21)22-19(24)26-20(2,3)4/h3-4,14,20-21,28H,2,5-13,15-16H2,1H3;5-10,17H,1,11-15H2,2-4H3,(H,22,24)/t21-,23+;17-,21+/m11/s1.

What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate?

[(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 798.00 g/mol, XLogP of 9.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 160865377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).