propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C37H32F9N7O4 — CID 87781563

About propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87781563) has the molecular formula C37H32F9N7O4 and a molecular weight of 809.69 g/mol. Its IUPAC name is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 87781563
• Molecular Formula: C37H32F9N7O4
• Molecular Weight: 809.69 g/mol
• Exact Mass: 809.24
• IUPAC Name: propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN3C(=O)c4ccccc4C3=O)n2)CC1C1CC1
• InChI: InChI=1S/C37H32F9N7O4/c1-19(2)57-34(56)53-28-10-9-22(35(38,39)40)16-27(28)30(17-29(53)21-7-8-21)51(18-20-13-23(36(41,42)43)15-24(14-20)37(44,45)46)33-47-49-52(48-33)12-11-50-31(54)25-5-3-4-6-26(25)32(50)55/h3-6,9-10,13-16,19,21,29-30H,7-8,11-12,17-18H2,1-2H3
• InChIKey: YIGFOTHHGFUVKK-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 113.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.69
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87781563) is propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN3C(=O)c4ccccc4C3=O)n2)CC1C1CC1.

What is the InChIKey of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is YIGFOTHHGFUVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F9N7O4/c1-19(2)57-34(56)53-28-10-9-22(35(38,39)40)16-27(28)30(17-29(53)21-7-8-21)51(18-20-13-23(36(41,42)43)15-24(14-20)37(44,45)46)33-47-49-52(48-33)12-11-50-31(54)25-5-3-4-6-26(25)32(50)55/h3-6,9-10,13-16,19,21,29-30H,7-8,11-12,17-18H2,1-2H3.

What are the key properties of propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 809.69 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-5-yl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87781563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).