(3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide

C27H23ClF3N3O4 — CID 126134009

About (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide

(3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide (PubChem CID 126134009) has the molecular formula C27H23ClF3N3O4 and a molecular weight of 545.95 g/mol. Its IUPAC name is (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 126134009
• Molecular Formula: C27H23ClF3N3O4
• Molecular Weight: 545.95 g/mol
• Exact Mass: 545.13
• IUPAC Name: (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
• SMILES: O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H23ClF3N3O4/c28-19-7-5-17(6-8-19)14-32-26(37)18-13-25(36)34(15-18)20-9-11-21(12-10-20)38-16-24(35)33-23-4-2-1-3-22(23)27(29,30)31/h1-12,18H,13-16H2,(H,32,37)(H,33,35)/t18-/m1/s1
• InChIKey: FPQWCFOFHZICER-GOSISDBHSA-N
• XLogP: 5.05
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.95
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide (CID 126134009) is (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide?

The InChIKey is FPQWCFOFHZICER-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23ClF3N3O4/c28-19-7-5-17(6-8-19)14-32-26(37)18-13-25(36)34(15-18)20-9-11-21(12-10-20)38-16-24(35)33-23-4-2-1-3-22(23)27(29,30)31/h1-12,18H,13-16H2,(H,32,37)(H,33,35)/t18-/m1/s1.

What are the key properties of (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide?

(3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 545.95 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 126134009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).