(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate

C40H50Cl2F4N6O9S — CID 144609589

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate (PubChem CID 144609589) has the molecular formula C40H50Cl2F4N6O9S and a molecular weight of 937.84 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate
• PubChem CID: 144609589
• Molecular Formula: C40H50Cl2F4N6O9S
• Molecular Weight: 937.84 g/mol
• Exact Mass: 936.27
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate
• SMILES: CCOc1ccc2nc(Cl)c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NNC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c(Cl)c2c1
• InChI: InChI=1S/C40H50Cl2F4N6O9S/c1-6-59-24-11-12-27-26(16-24)29(41)31(32(42)47-27)60-25-17-28-33(53)48-39(35(55)51-62(57,58)38(20-43)13-14-38)18-23(39)10-8-7-9-21(2)15-22(3)30(34(54)52(28)19-25)49-50-36(56)61-37(4,5)40(44,45)46/h8,10-12,16,21-23,25,28,30,49H,6-7,9,13-15,17-20H2,1-5H3,(H,48,53)(H,50,56)(H,51,55)/b10-8-/t21-,22-,23-,25?,28+,30+,39-/m1/s1
• InChIKey: NVGLIJVICKZJRG-HITMNMKLSA-N
• XLogP: 6.06
• TPSA: 194.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.84
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate (CID 144609589) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate is CCOc1ccc2nc(Cl)c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NNC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c(Cl)c2c1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate?

The InChIKey is NVGLIJVICKZJRG-HITMNMKLSA-N. The full InChI is InChI=1S/C40H50Cl2F4N6O9S/c1-6-59-24-11-12-27-26(16-24)29(41)31(32(42)47-27)60-25-17-28-33(53)48-39(35(55)51-62(57,58)38(20-43)13-14-38)18-23(39)10-8-7-9-21(2)15-22(3)30(34(54)52(28)19-25)49-50-36(56)61-37(4,5)40(44,45)46/h8,10-12,16,21-23,25,28,30,49H,6-7,9,13-15,17-20H2,1-5H3,(H,48,53)(H,50,56)(H,51,55)/b10-8-/t21-,22-,23-,25?,28+,30+,39-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate has a molecular weight of 937.84 g/mol, XLogP of 6.06, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[[(1S,4R,6S,7Z,11R,13R,14S)-18-(2,4-dichloro-6-ethoxyquinolin-3-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]amino]carbamate is sourced from PubChem (CID 144609589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).