(2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide

C23H22F5N3O4S — CID 138471480

About (2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide

(2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 138471480) has the molecular formula C23H22F5N3O4S and a molecular weight of 531.50 g/mol. Its IUPAC name is (2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
• PubChem CID: 138471480
• Molecular Formula: C23H22F5N3O4S
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.13
• IUPAC Name: (2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
• SMILES: NS(=O)(=O)c1cccc(C(=O)N2C[C@@H](F)C[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1
• InChI: InChI=1S/C23H22F5N3O4S/c24-15-10-19(31(11-15)22(33)13-2-1-3-16(8-13)36(29,34)35)21(32)30-20(12-4-5-12)17-7-6-14(9-18(17)25)23(26,27)28/h1-3,6-9,12,15,19-20H,4-5,10-11H2,(H,30,32)(H2,29,34,35)/t15-,19+,20?/m0/s1
• InChIKey: JCEWQOWPQAKDDK-SXBLTQOBSA-N
• XLogP: 3.31
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide (CID 138471480) is (2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide is NS(=O)(=O)c1cccc(C(=O)N2C[C@@H](F)C[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1.

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

The InChIKey is JCEWQOWPQAKDDK-SXBLTQOBSA-N. The full InChI is InChI=1S/C23H22F5N3O4S/c24-15-10-19(31(11-15)22(33)13-2-1-3-16(8-13)36(29,34)35)21(32)30-20(12-4-5-12)17-7-6-14(9-18(17)25)23(26,27)28/h1-3,6-9,12,15,19-20H,4-5,10-11H2,(H,30,32)(H2,29,34,35)/t15-,19+,20?/m0/s1.

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

(2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138471480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).