methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate

C30H40F6N2O5 — CID 142827077

About methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 142827077) has the molecular formula C30H40F6N2O5 and a molecular weight of 622.65 g/mol. Its IUPAC name is methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
• PubChem CID: 142827077
• Molecular Formula: C30H40F6N2O5
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.28
• IUPAC Name: methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
• SMILES: CCOCCC(C)N(C(=O)C(F)(F)F)C1CCC(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C(=O)OC)C2)(C(C)C)CC1
• InChI: InChI=1S/C30H40F6N2O5/c1-6-43-14-11-19(4)38(27(41)30(34,35)36)22-9-12-28(13-10-22,18(2)3)26(40)37-16-20-15-21(29(31,32)33)7-8-23(20)24(17-37)25(39)42-5/h7-8,15,18-19,22,24H,6,9-14,16-17H2,1-5H3
• InChIKey: GEBQLOKJKXSYHN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?

The IUPAC name of methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 142827077) is methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate.

What is the SMILES notation for methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?

The canonical SMILES for methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate is CCOCCC(C)N(C(=O)C(F)(F)F)C1CCC(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C(=O)OC)C2)(C(C)C)CC1.

What is the InChIKey of methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?

The InChIKey is GEBQLOKJKXSYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F6N2O5/c1-6-43-14-11-19(4)38(27(41)30(34,35)36)22-9-12-28(13-10-22,18(2)3)26(40)37-16-20-15-21(29(31,32)33)7-8-23(20)24(17-37)25(39)42-5/h7-8,15,18-19,22,24H,6,9-14,16-17H2,1-5H3.

What are the key properties of methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?

methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 622.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-ethoxybutan-2-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclohexanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 142827077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).