ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C35H49F9N6O3 — CID 143173729

About ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 143173729) has the molecular formula C35H49F9N6O3 and a molecular weight of 772.80 g/mol. Its IUPAC name is ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 143173729
• Molecular Formula: C35H49F9N6O3
• Molecular Weight: 772.80 g/mol
• Exact Mass: 772.37
• IUPAC Name: ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: C/C(=C\C/C(=C\C(C)C(F)(F)F)CN(c1nnn(CCCO)n1)C1CC(C(C)C)N(C(=O)OC(C)C)c2ccc(C(F)(F)F)cc21)CC(F)(F)F.CC
• InChI: InChI=1S/C33H43F9N6O3.C2H6/c1-19(2)27-16-28(25-15-24(33(40,41)42)10-11-26(25)48(27)30(50)51-20(3)4)46(29-43-45-47(44-29)12-7-13-49)18-23(14-22(6)32(37,38)39)9-8-21(5)17-31(34,35)36;1-2/h8,10-11,14-15,19-20,22,27-28,49H,7,9,12-13,16-18H2,1-6H3;1-2H3/b21-8+,23-14+
• InChIKey: ABAQVAURNKYVKK-AKQJAVDKSA-N
• XLogP: 9.84
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.80
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 143173729) is ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is C/C(=C\C/C(=C\C(C)C(F)(F)F)CN(c1nnn(CCCO)n1)C1CC(C(C)C)N(C(=O)OC(C)C)c2ccc(C(F)(F)F)cc21)CC(F)(F)F.CC.

What is the InChIKey of ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is ABAQVAURNKYVKK-AKQJAVDKSA-N. The full InChI is InChI=1S/C33H43F9N6O3.C2H6/c1-19(2)27-16-28(25-15-24(33(40,41)42)10-11-26(25)48(27)30(50)51-20(3)4)46(29-43-45-47(44-29)12-7-13-49)18-23(14-22(6)32(37,38)39)9-8-21(5)17-31(34,35)36;1-2/h8,10-11,14-15,19-20,22,27-28,49H,7,9,12-13,16-18H2,1-6H3;1-2H3/b21-8+,23-14+;.

What are the key properties of ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 772.80 g/mol, XLogP of 9.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;propan-2-yl 4-[[2-(3-hydroxypropyl)tetrazol-5-yl]-[(E,2E)-7,7,7-trifluoro-5-methyl-2-(3,3,3-trifluoro-2-methylpropylidene)hept-4-enyl]amino]-2-propan-2-yl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 143173729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).