N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C21H18ClF4N3O4 — CID 134285185

About N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285185) has the molecular formula C21H18ClF4N3O4 and a molecular weight of 487.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285185
• Molecular Formula: C21H18ClF4N3O4
• Molecular Weight: 487.84 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C21H18ClF4N3O4/c1-10-15(17(30)19(32)28-20(8-33-9-20)21(24,25)26)14-3-2-6-29(14)16(10)18(31)27-11-4-5-13(23)12(22)7-11/h4-5,7H,2-3,6,8-9H2,1H3,(H,27,31)(H,28,32)
• InChIKey: OSDGRCKRFQBWTF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.84
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285185) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is OSDGRCKRFQBWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N3O4/c1-10-15(17(30)19(32)28-20(8-33-9-20)21(24,25)26)14-3-2-6-29(14)16(10)18(31)27-11-4-5-13(23)12(22)7-11/h4-5,7H,2-3,6,8-9H2,1H3,(H,27,31)(H,28,32).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 487.84 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).