(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C₂₆H₂₇F₄N₃O₄ — CID 51049779

About (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 51049779) has the molecular formula C₂₆H₂₇F₄N₃O₄ and a molecular weight of 521.51 g/mol. Its IUPAC name is (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 51049779
• Molecular Formula: C₂₆H₂₇F₄N₃O₄
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.19
• IUPAC Name: (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(F)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H27F4N3O4/c1-37-18-6-2-5-16(13-18)15-31-23(34)21-7-3-11-32(21)25(36)22-8-4-12-33(22)24(35)17-9-10-20(27)19(14-17)26(28,29)30/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,31,34)/t21-,22-/m1/s1
• InChIKey: FRRJVZSXJFFAKC-FGZHOGPDSA-N
• XLogP: 3.77
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 51049779) is (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(F)c(C(F)(F)F)c2)c1.

What is the InChIKey of (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is FRRJVZSXJFFAKC-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H27F4N3O4/c1-37-18-6-2-5-16(13-18)15-31-23(34)21-7-3-11-32(21)25(36)22-8-4-12-33(22)24(35)17-9-10-20(27)19(14-17)26(28,29)30/h2,5-6,9-10,13-14,21-22H,3-4,7-8,11-12,15H2,1H3,(H,31,34)/t21-,22-/m1/s1.

What are the key properties of (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?

(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51049779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51049779 — identifiers, structure, computed properties (public domain)

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