(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide

C24H22F4N2O4S — CID 138471507

About (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide

(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 138471507) has the molecular formula C24H22F4N2O4S and a molecular weight of 510.51 g/mol. Its IUPAC name is (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 138471507
• Molecular Formula: C24H22F4N2O4S
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.12
• IUPAC Name: (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
• SMILES: CS(=O)(=O)c1cccc(C(=O)N2CC=C[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1
• InChI: InChI=1S/C24H22F4N2O4S/c1-35(33,34)17-5-2-4-15(12-17)23(32)30-11-3-6-20(30)22(31)29-21(14-7-8-14)18-10-9-16(13-19(18)25)24(26,27)28/h2-6,9-10,12-14,20-21H,7-8,11H2,1H3,(H,29,31)/t20-,21?/m1/s1
• InChIKey: ABZWFGLIAKEJDR-VQCQRNETSA-N
• XLogP: 3.90
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide?

The IUPAC name of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide (CID 138471507) is (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide.

What is the SMILES notation for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide?

The canonical SMILES for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CC=C[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1.

What is the InChIKey of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide?

The InChIKey is ABZWFGLIAKEJDR-VQCQRNETSA-N. The full InChI is InChI=1S/C24H22F4N2O4S/c1-35(33,34)17-5-2-4-15(12-17)23(32)30-11-3-6-20(30)22(31)29-21(14-7-8-14)18-10-9-16(13-19(18)25)24(26,27)28/h2-6,9-10,12-14,20-21H,7-8,11H2,1H3,(H,29,31)/t20-,21?/m1/s1.

What are the key properties of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide?

(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 510.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 138471507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).