N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C21H20ClF4N3O3 — CID 134285199

About N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285199) has the molecular formula C21H20ClF4N3O3 and a molecular weight of 473.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285199
• Molecular Formula: C21H20ClF4N3O3
• Molecular Weight: 473.85 g/mol
• Exact Mass: 473.11
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC(C)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)C(C)CC2
• InChI: InChI=1S/C21H20ClF4N3O3/c1-9-4-7-15-16(18(30)20(32)27-11(3)21(24,25)26)10(2)17(29(9)15)19(31)28-12-5-6-14(23)13(22)8-12/h5-6,8-9,11H,4,7H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: MLQYNXRLLITIES-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.85
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285199) is N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC(C)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)C(C)CC2.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is MLQYNXRLLITIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O3/c1-9-4-7-15-16(18(30)20(32)27-11(3)21(24,25)26)10(2)17(29(9)15)19(31)28-12-5-6-14(23)13(22)8-12/h5-6,8-9,11H,4,7H2,1-3H3,(H,27,32)(H,28,31).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 473.85 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).