3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C37H41FN4O4S — CID 45380487

About 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 45380487) has the molecular formula C37H41FN4O4S and a molecular weight of 656.82 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 45380487
• Molecular Formula: C37H41FN4O4S
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.28
• IUPAC Name: 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(CF)cc(C(=O)NC(Cc3ccccc3)[C@H](O)[C@H]3C[C@@H](OCc4ccccc4)CN3)c2)n1
• InChI: InChI=1S/C37H41FN4O4S/c1-24-23-47-36(40-24)33-13-8-14-42(33)37(45)29-16-27(20-38)15-28(18-29)35(44)41-32(17-25-9-4-2-5-10-25)34(43)31-19-30(21-39-31)46-22-26-11-6-3-7-12-26/h2-7,9-12,15-16,18,23,30-34,39,43H,8,13-14,17,19-22H2,1H3,(H,41,44)/t30-,31-,32?,33-,34-/m1/s1
• InChIKey: JSTSUPWCUJXBNF-GSDUUWJKSA-N
• XLogP: 5.55
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 45380487) is 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(CF)cc(C(=O)NC(Cc3ccccc3)[C@H](O)[C@H]3C[C@@H](OCc4ccccc4)CN3)c2)n1.

What is the InChIKey of 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is JSTSUPWCUJXBNF-GSDUUWJKSA-N. The full InChI is InChI=1S/C37H41FN4O4S/c1-24-23-47-36(40-24)33-13-8-14-42(33)37(45)29-16-27(20-38)15-28(18-29)35(44)41-32(17-25-9-4-2-5-10-25)34(43)31-19-30(21-39-31)46-22-26-11-6-3-7-12-26/h2-7,9-12,15-16,18,23,30-34,39,43H,8,13-14,17,19-22H2,1H3,(H,41,44)/t30-,31-,32?,33-,34-/m1/s1.

What are the key properties of 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 656.82 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(fluoromethyl)-N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 45380487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).