(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide

C31H25F3N6O3S — CID 58691316

About (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide

(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide (PubChem CID 58691316) has the molecular formula C31H25F3N6O3S and a molecular weight of 618.64 g/mol. Its IUPAC name is (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide
• PubChem CID: 58691316
• Molecular Formula: C31H25F3N6O3S
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.17
• IUPAC Name: (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide
• SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CC[C@H](c5ccccc5)N4)ncn3)cccc2s1
• InChI: InChI=1S/C31H25F3N6O3S/c1-17(41)37-30-40-28-25(8-5-9-26(28)44-30)43-27-15-23(35-16-36-27)20-11-10-19(31(32,33)34)14-24(20)39-29(42)22-13-12-21(38-22)18-6-3-2-4-7-18/h2-11,14-16,21-22,38H,12-13H2,1H3,(H,39,42)(H,37,40,41)/t21-,22+/m1/s1
• InChIKey: TYZWLFLQYVITGW-YADHBBJMSA-N
• XLogP: 6.95
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide (CID 58691316) is (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CC[C@H](c5ccccc5)N4)ncn3)cccc2s1.

What is the InChIKey of (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide?

The InChIKey is TYZWLFLQYVITGW-YADHBBJMSA-N. The full InChI is InChI=1S/C31H25F3N6O3S/c1-17(41)37-30-40-28-25(8-5-9-26(28)44-30)43-27-15-23(35-16-36-27)20-11-10-19(31(32,33)34)14-24(20)39-29(42)22-13-12-21(38-22)18-6-3-2-4-7-18/h2-11,14-16,21-22,38H,12-13H2,1H3,(H,39,42)(H,37,40,41)/t21-,22+/m1/s1.

What are the key properties of (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide?

(2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 618.64 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[2-[6-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58691316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).