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

C27H23ClFN3O6 — CID 126179588

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

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126179588) has the molecular formula C27H23ClFN3O6 and a molecular weight of 539.95 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126179588
• Molecular Formula: C27H23ClFN3O6
• Molecular Weight: 539.95 g/mol
• Exact Mass: 539.13
• IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H23ClFN3O6/c28-21-11-18(2-7-22(21)29)31-25(33)14-36-20-5-3-19(4-6-20)32-13-17(10-26(32)34)27(35)30-12-16-1-8-23-24(9-16)38-15-37-23/h1-9,11,17H,10,12-15H2,(H,30,35)(H,31,33)/t17-/m0/s1
• InChIKey: OUEGMWXUJRMBQB-KRWDZBQOSA-N
• XLogP: 3.89
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.95
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126179588) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1)Nc1ccc(F)c(Cl)c1.

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

The InChIKey is OUEGMWXUJRMBQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23ClFN3O6/c28-21-11-18(2-7-22(21)29)31-25(33)14-36-20-5-3-19(4-6-20)32-13-17(10-26(32)34)27(35)30-12-16-1-8-23-24(9-16)38-15-37-23/h1-9,11,17H,10,12-15H2,(H,30,35)(H,31,33)/t17-/m0/s1.

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

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 539.95 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126179588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).