methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate

C24H26ClF3N4O3 — CID 5459753

About methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate

methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate (PubChem CID 5459753) has the molecular formula C24H26ClF3N4O3 and a molecular weight of 510.94 g/mol. Its IUPAC name is methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate
• PubChem CID: 5459753
• Molecular Formula: C24H26ClF3N4O3
• Molecular Weight: 510.94 g/mol
• Exact Mass: 510.16
• IUPAC Name: methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate
• SMILES: COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCCNc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C24H26ClF3N4O3/c1-16-9-10-23(32(16)22(34)35-2,14-17-7-4-3-5-8-17)21(33)30-12-6-11-29-20-19(25)13-18(15-31-20)24(26,27)28/h3-5,7-10,13,15-16H,6,11-12,14H2,1-2H3,(H,29,31)(H,30,33)/t16-,23+/m1/s1
• InChIKey: WPAUIKGBCFXUMT-MWTRTKDXSA-N
• XLogP: 4.68
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.94
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate?

The IUPAC name of methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate (CID 5459753) is methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate.

What is the SMILES notation for methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate?

The canonical SMILES for methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate is COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCCNc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate?

The InChIKey is WPAUIKGBCFXUMT-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H26ClF3N4O3/c1-16-9-10-23(32(16)22(34)35-2,14-17-7-4-3-5-8-17)21(33)30-12-6-11-29-20-19(25)13-18(15-31-20)24(26,27)28/h3-5,7-10,13,15-16H,6,11-12,14H2,1-2H3,(H,29,31)(H,30,33)/t16-,23+/m1/s1.

What are the key properties of methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate?

methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate has a molecular weight of 510.94 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5R)-5-benzyl-5-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylcarbamoyl]-2-methyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 5459753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).