1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

C23H20Cl2F3N3O3 — CID 140612730

About 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 140612730) has the molecular formula C23H20Cl2F3N3O3 and a molecular weight of 514.33 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 140612730
• Molecular Formula: C23H20Cl2F3N3O3
• Molecular Weight: 514.33 g/mol
• Exact Mass: 513.08
• IUPAC Name: 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: O=C(Nc1cccc(F)c1)C1CCC(=O)N1[C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H20Cl2F3N3O3/c24-15-5-2-6-16(25)19(15)20(22(34)30-14-10-23(27,28)11-14)31-17(7-8-18(31)32)21(33)29-13-4-1-3-12(26)9-13/h1-6,9,14,17,20H,7-8,10-11H2,(H,29,33)(H,30,34)/t17?,20-/m0/s1
• InChIKey: HFKHUFOVADJLOW-OZBJMMHXSA-N
• XLogP: 4.72
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.33
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 140612730) is 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is O=C(Nc1cccc(F)c1)C1CCC(=O)N1[C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl.

What is the InChIKey of 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is HFKHUFOVADJLOW-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O3/c24-15-5-2-6-16(25)19(15)20(22(34)30-14-10-23(27,28)11-14)31-17(7-8-18(31)32)21(33)29-13-4-1-3-12(26)9-13/h1-6,9,14,17,20H,7-8,10-11H2,(H,29,33)(H,30,34)/t17?,20-/m0/s1.

What are the key properties of 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 514.33 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 140612730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).