ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate

C57H68F3N3O8 — CID 162244115

About ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate

ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate (PubChem CID 162244115) has the molecular formula C57H68F3N3O8 and a molecular weight of 980.18 g/mol. Its IUPAC name is ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate
• PubChem CID: 162244115
• Molecular Formula: C57H68F3N3O8
• Molecular Weight: 980.18 g/mol
• Exact Mass: 979.50
• IUPAC Name: ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate
• SMILES: CCOC(=O)C(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CCOC(=O)C(C)[C@]1(C(=O)OCc2ccccc2)CC[C@@H](N=C(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C31H33NO4.C26H35F3N2O4/c1-3-35-29(33)23(2)31(30(34)36-22-24-13-7-4-8-14-24)20-19-27(21-31)32-28(25-15-9-5-10-16-25)26-17-11-6-12-18-26;1-3-35-23(32)17(2)25(10-6-22(15-25)30-21-8-12-34-13-9-21)24(33)31-11-7-18-4-5-20(26(27,28)29)14-19(18)16-31/h4-18,23,27H,3,19-22H2,1-2H3;4-5,14,17,21-22,30H,3,6-13,15-16H2,1-2H3/t23?,27-,31+;17?,22-,25+/m11/s1
• InChIKey: ZXCDYVOWHQEXOM-BAVCKHAASA-N
• XLogP: 10.10
• TPSA: 132.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.18
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate?

The IUPAC name of ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate (CID 162244115) is ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate.

What is the SMILES notation for ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate?

The canonical SMILES for ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate is CCOC(=O)C(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2)C1.CCOC(=O)C(C)[C@]1(C(=O)OCc2ccccc2)CC[C@@H](N=C(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate?

The InChIKey is ZXCDYVOWHQEXOM-BAVCKHAASA-N. The full InChI is InChI=1S/C31H33NO4.C26H35F3N2O4/c1-3-35-29(33)23(2)31(30(34)36-22-24-13-7-4-8-14-24)20-19-27(21-31)32-28(25-15-9-5-10-16-25)26-17-11-6-12-18-26;1-3-35-23(32)17(2)25(10-6-22(15-25)30-21-8-12-34-13-9-21)24(33)31-11-7-18-4-5-20(26(27,28)29)14-19(18)16-31/h4-18,23,27H,3,19-22H2,1-2H3;4-5,14,17,21-22,30H,3,6-13,15-16H2,1-2H3/t23?,27-,31+;17?,22-,25+/m11/s1.

What are the key properties of ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate?

ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate has a molecular weight of 980.18 g/mol, XLogP of 10.10, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]propanoate;trans-benzyl (1S,3R)-3-(benzhydrylideneamino)-1-(1-ethoxy-1-oxopropan-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 162244115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).