(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

C27H33ClFN5O4 — CID 68807963

About (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 68807963) has the molecular formula C27H33ClFN5O4 and a molecular weight of 546.04 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
• PubChem CID: 68807963
• Molecular Formula: C27H33ClFN5O4
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.22
• IUPAC Name: (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)Nc2ccc(N3C(=O)N(C(C)C)CC3(C)C)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H33ClFN5O4/c1-16(2)33-15-27(3,4)34(26(33)37)19-10-11-22(21(29)12-19)31-24(35)23-13-20(38-5)14-32(23)25(36)30-18-8-6-17(28)7-9-18/h6-12,16,20,23H,13-15H2,1-5H3,(H,30,36)(H,31,35)/t20-,23-/m1/s1
• InChIKey: SMMIDFQLHNGUQS-NFBKMPQASA-N
• XLogP: 5.17
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 68807963) is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2ccc(N3C(=O)N(C(C)C)CC3(C)C)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.

What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?

The InChIKey is SMMIDFQLHNGUQS-NFBKMPQASA-N. The full InChI is InChI=1S/C27H33ClFN5O4/c1-16(2)33-15-27(3,4)34(26(33)37)19-10-11-22(21(29)12-19)31-24(35)23-13-20(38-5)14-32(23)25(36)30-18-8-6-17(28)7-9-18/h6-12,16,20,23H,13-15H2,1-5H3,(H,30,36)(H,31,35)/t20-,23-/m1/s1.

What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 546.04 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 68807963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).