(2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H25F4N3O4S — CID 155004912

About (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155004912) has the molecular formula C24H25F4N3O4S and a molecular weight of 527.54 g/mol. Its IUPAC name is (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155004912
• Molecular Formula: C24H25F4N3O4S
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.15
• IUPAC Name: (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)ccc1N
• InChI: InChI=1S/C24H25F4N3O4S/c1-36(34,35)20-11-14(6-9-18(20)29)23(33)31-10-2-3-19(31)22(32)30-21(13-4-5-13)16-8-7-15(12-17(16)25)24(26,27)28/h6-9,11-13,19,21H,2-5,10,29H2,1H3,(H,30,32)/t19-,21?/m1/s1
• InChIKey: WGBMUAKROFIDJN-YMBRHYMPSA-N
• XLogP: 3.70
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155004912) is (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CS(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)ccc1N.

What is the InChIKey of (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WGBMUAKROFIDJN-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H25F4N3O4S/c1-36(34,35)20-11-14(6-9-18(20)29)23(33)31-10-2-3-19(31)22(32)30-21(13-4-5-13)16-8-7-15(12-17(16)25)24(26,27)28/h6-9,11-13,19,21H,2-5,10,29H2,1H3,(H,30,32)/t19-,21?/m1/s1.

What are the key properties of (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155004912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).