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

C20H18ClF4N3O3 — CID 134285035

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285035) has the molecular formula C20H18ClF4N3O3 and a molecular weight of 459.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285035
• Molecular Formula: C20H18ClF4N3O3
• Molecular Weight: 459.83 g/mol
• Exact Mass: 459.10
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)N[C@H](C)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C20H18ClF4N3O3/c1-9-15(17(29)19(31)26-10(2)20(23,24)25)14-4-3-7-28(14)16(9)18(30)27-11-5-6-13(22)12(21)8-11/h5-6,8,10H,3-4,7H2,1-2H3,(H,26,31)(H,27,30)/t10-/m1/s1
• InChIKey: NSMMYNCJPLCFSN-SNVBAGLBSA-N
• XLogP: 4.04
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.83
LogP ≤ 5	4.04
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-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285035) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-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-[[(2R)-1,1,1-trifluoropropan-2-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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)N[C@H](C)C(F)(F)F)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-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is NSMMYNCJPLCFSN-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18ClF4N3O3/c1-9-15(17(29)19(31)26-10(2)20(23,24)25)14-4-3-7-28(14)16(9)18(30)27-11-5-6-13(22)12(21)8-11/h5-6,8,10H,3-4,7H2,1-2H3,(H,26,31)(H,27,30)/t10-/m1/s1.

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 459.83 g/mol, XLogP of 4.04, 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-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).