(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

C24H22FN3O5 — CID 40975809

About (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40975809) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 40975809
• Molecular Formula: C24H22FN3O5
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.15
• IUPAC Name: (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H22FN3O5/c25-17-3-5-18(6-4-17)27-22(29)15-33-20-9-7-19(8-10-20)28-14-16(12-23(28)30)24(31)26-13-21-2-1-11-32-21/h1-11,16H,12-15H2,(H,26,31)(H,27,29)/t16-/m0/s1
• InChIKey: YFKKVPPHJOQCEX-INIZCTEOSA-N
• XLogP: 3.11
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide (CID 40975809) is (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccco3)CC2=O)cc1)Nc1ccc(F)cc1.

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

The InChIKey is YFKKVPPHJOQCEX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22FN3O5/c25-17-3-5-18(6-4-17)27-22(29)15-33-20-9-7-19(8-10-20)28-14-16(12-23(28)30)24(31)26-13-21-2-1-11-32-21/h1-11,16H,12-15H2,(H,26,31)(H,27,29)/t16-/m0/s1.

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

(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 3.11, 8 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-fluoroanilino)-2-oxoethoxy]phenyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40975809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).