methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate

C21H19ClF5N3O3 — CID 175551106

About methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate

methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate (PubChem CID 175551106) has the molecular formula C21H19ClF5N3O3 and a molecular weight of 491.84 g/mol. Its IUPAC name is methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate
• PubChem CID: 175551106
• Molecular Formula: C21H19ClF5N3O3
• Molecular Weight: 491.84 g/mol
• Exact Mass: 491.10
• IUPAC Name: methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CC(C(=O)N(C)c2cc(Cl)c(F)cc2F)N(c2cc(C(F)(F)F)cc(C)n2)C1
• InChI: InChI=1S/C21H19ClF5N3O3/c1-10-4-12(21(25,26)27)6-18(28-10)30-9-11(20(32)33-3)5-17(30)19(31)29(2)16-7-13(22)14(23)8-15(16)24/h4,6-8,11,17H,5,9H2,1-3H3
• InChIKey: KNSAGUFTQZNBOY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.84
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate (CID 175551106) is methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate is COC(=O)C1CC(C(=O)N(C)c2cc(Cl)c(F)cc2F)N(c2cc(C(F)(F)F)cc(C)n2)C1.

What is the InChIKey of methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate?

The InChIKey is KNSAGUFTQZNBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF5N3O3/c1-10-4-12(21(25,26)27)6-18(28-10)30-9-11(20(32)33-3)5-17(30)19(31)29(2)16-7-13(22)14(23)8-15(16)24/h4,6-8,11,17H,5,9H2,1-3H3.

What are the key properties of methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate?

methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate has a molecular weight of 491.84 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(5-chloro-2,4-difluorophenyl)-methylcarbamoyl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 175551106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).