(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C36H46F3N5O5S — CID 70863226

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 70863226) has the molecular formula C36H46F3N5O5S and a molecular weight of 717.86 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 70863226
• Molecular Formula: C36H46F3N5O5S
• Molecular Weight: 717.86 g/mol
• Exact Mass: 717.32
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](CC(=O)N4CCC(C(F)(F)F)CC4)C(C)(C)C)C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C36H46F3N5O5S/c1-19(2)26-18-50-33(42-26)25-16-29(23-8-9-28(48-7)20(3)31(23)41-25)49-22-14-27(32(40)46)44(17-22)34(47)24(35(4,5)6)15-30(45)43-12-10-21(11-13-43)36(37,38)39/h8-9,16,18-19,21-22,24,27H,10-15,17H2,1-7H3,(H2,40,46)/t22-,24-,27+/m1/s1
• InChIKey: ULSCGRBZTCNUPS-GYZWWNDVSA-N
• XLogP: 6.49
• TPSA: 127.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.86
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 70863226) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(N)=O)N(C(=O)[C@@H](CC(=O)N4CCC(C(F)(F)F)CC4)C(C)(C)C)C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is ULSCGRBZTCNUPS-GYZWWNDVSA-N. The full InChI is InChI=1S/C36H46F3N5O5S/c1-19(2)26-18-50-33(42-26)25-16-29(23-8-9-28(48-7)20(3)31(23)41-25)49-22-14-27(32(40)46)44(17-22)34(47)24(35(4,5)6)15-30(45)43-12-10-21(11-13-43)36(37,38)39/h8-9,16,18-19,21-22,24,27H,10-15,17H2,1-7H3,(H2,40,46)/t22-,24-,27+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 717.86 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 70863226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).