(3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C20H17ClF3N3O4 — CID 40976956

About (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 40976956) has the molecular formula C20H17ClF3N3O4 and a molecular weight of 455.82 g/mol. Its IUPAC name is (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 40976956
• Molecular Formula: C20H17ClF3N3O4
• Molecular Weight: 455.82 g/mol
• Exact Mass: 455.09
• IUPAC Name: (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1
• InChI: InChI=1S/C20H17ClF3N3O4/c21-15-6-1-12(20(22,23)24)8-16(15)26-17(28)10-31-14-4-2-13(3-5-14)27-9-11(19(25)30)7-18(27)29/h1-6,8,11H,7,9-10H2,(H2,25,30)(H,26,28)/t11-/m1/s1
• InChIKey: QONGHPGSUCHQKK-LLVKDONJSA-N
• XLogP: 3.21
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.82
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 40976956) is (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1.

What is the InChIKey of (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is QONGHPGSUCHQKK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4/c21-15-6-1-12(20(22,23)24)8-16(15)26-17(28)10-31-14-4-2-13(3-5-14)27-9-11(19(25)30)7-18(27)29/h1-6,8,11H,7,9-10H2,(H2,25,30)(H,26,28)/t11-/m1/s1.

What are the key properties of (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

(3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 455.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40976956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).