1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide

C36H44F3N5O4S — CID 123178681

About 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide (PubChem CID 123178681) has the molecular formula C36H44F3N5O4S and a molecular weight of 699.84 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide
• PubChem CID: 123178681
• Molecular Formula: C36H44F3N5O4S
• Molecular Weight: 699.84 g/mol
• Exact Mass: 699.31
• IUPAC Name: 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(OC3CN(C(=O)C(/N=C4/C=C(C(F)(F)F)CCC4)C(C)(C)C)C(C(N)=O)C3C)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C36H44F3N5O4S/c1-18(2)25-17-49-33(43-25)24-15-27(23-12-13-26(47-8)19(3)29(23)42-24)48-28-16-44(30(20(28)4)32(40)45)34(46)31(35(5,6)7)41-22-11-9-10-21(14-22)36(37,38)39/h12-15,17-18,20,28,30-31H,9-11,16H2,1-8H3,(H2,40,45)/b41-22+
• InChIKey: YUKXYKXZYNDKOI-YNPASXIJSA-N
• XLogP: 7.41
• TPSA: 120.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide (CID 123178681) is 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide is COc1ccc2c(OC3CN(C(=O)C(/N=C4/C=C(C(F)(F)F)CCC4)C(C)(C)C)C(C(N)=O)C3C)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide?

The InChIKey is YUKXYKXZYNDKOI-YNPASXIJSA-N. The full InChI is InChI=1S/C36H44F3N5O4S/c1-18(2)25-17-49-33(43-25)24-15-27(23-12-13-26(47-8)19(3)29(23)42-24)48-28-16-44(30(20(28)4)32(40)45)34(46)31(35(5,6)7)41-22-11-9-10-21(14-22)36(37,38)39/h12-15,17-18,20,28,30-31H,9-11,16H2,1-8H3,(H2,40,45)/b41-22+.

What are the key properties of 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide has a molecular weight of 699.84 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[[3-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123178681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).