(3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C27H25BrFN3O5 — CID 126141518

About (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126141518) has the molecular formula C27H25BrFN3O5 and a molecular weight of 570.42 g/mol. Its IUPAC name is (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126141518
• Molecular Formula: C27H25BrFN3O5
• Molecular Weight: 570.42 g/mol
• Exact Mass: 569.10
• IUPAC Name: (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(Br)cc4F)cc3)C2)cc1
• InChI: InChI=1S/C27H25BrFN3O5/c1-36-21-7-2-17(3-8-21)14-30-27(35)18-12-26(34)32(15-18)20-5-9-22(10-6-20)37-16-25(33)31-24-11-4-19(28)13-23(24)29/h2-11,13,18H,12,14-16H2,1H3,(H,30,35)(H,31,33)/t18-/m0/s1
• InChIKey: XRPDNUQZWDIGLH-SFHVURJKSA-N
• XLogP: 4.28
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.42
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 126141518) is (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(Br)cc4F)cc3)C2)cc1.

What is the InChIKey of (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is XRPDNUQZWDIGLH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25BrFN3O5/c1-36-21-7-2-17(3-8-21)14-30-27(35)18-12-26(34)32(15-18)20-5-9-22(10-6-20)37-16-25(33)31-24-11-4-19(28)13-23(24)29/h2-11,13,18H,12,14-16H2,1H3,(H,30,35)(H,31,33)/t18-/m0/s1.

What are the key properties of (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

(3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 570.42 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126141518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).