(3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide

C21H22ClF2N5O3 — CID 167687868

About (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide

(3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide (PubChem CID 167687868) has the molecular formula C21H22ClF2N5O3 and a molecular weight of 465.89 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide
• PubChem CID: 167687868
• Molecular Formula: C21H22ClF2N5O3
• Molecular Weight: 465.89 g/mol
• Exact Mass: 465.14
• IUPAC Name: (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@H]2CCN(C(=O)C(=O)CC3(c4cn[nH]n4)CC(F)(F)C3)C2)cc1Cl
• InChI: InChI=1S/C21H22ClF2N5O3/c1-12-2-3-14(6-15(12)22)26-18(31)13-4-5-29(9-13)19(32)16(30)7-20(10-21(23,24)11-20)17-8-25-28-27-17/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,26,31)(H,25,27,28)/t13-/m0/s1
• InChIKey: WLJJAAPPRFOKIV-ZDUSSCGKSA-N
• XLogP: 2.88
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.89
LogP ≤ 5	2.88
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 (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide (CID 167687868) is (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCN(C(=O)C(=O)CC3(c4cn[nH]n4)CC(F)(F)C3)C2)cc1Cl.

What is the InChIKey of (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide?

The InChIKey is WLJJAAPPRFOKIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClF2N5O3/c1-12-2-3-14(6-15(12)22)26-18(31)13-4-5-29(9-13)19(32)16(30)7-20(10-21(23,24)11-20)17-8-25-28-27-17/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,26,31)(H,25,27,28)/t13-/m0/s1.

What are the key properties of (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide?

(3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide has a molecular weight of 465.89 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-chloro-4-methylphenyl)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167687868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).