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

C27H23ClF3N3O4 — CID 126170146

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

(3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126170146) has the molecular formula C27H23ClF3N3O4 and a molecular weight of 545.95 g/mol. Its IUPAC name is (3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126170146
• Molecular Formula: C27H23ClF3N3O4
• Molecular Weight: 545.95 g/mol
• Exact Mass: 545.13
• IUPAC Name: (3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H23ClF3N3O4/c28-23-11-6-19(13-22(23)27(29,30)31)33-24(35)16-38-21-9-7-20(8-10-21)34-15-18(12-25(34)36)26(37)32-14-17-4-2-1-3-5-17/h1-11,13,18H,12,14-16H2,(H,32,37)(H,33,35)/t18-/m1/s1
• InChIKey: YWMMDAOJNOUSLO-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-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126170146) is (3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

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

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

(3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-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-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126170146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).