3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid

C48H40Cl2F8N8O7S2 — CID 158914623

About 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid

3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 158914623) has the molecular formula C48H40Cl2F8N8O7S2 and a molecular weight of 1127.92 g/mol. Its IUPAC name is 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 158914623
• Molecular Formula: C48H40Cl2F8N8O7S2
• Molecular Weight: 1127.92 g/mol
• Exact Mass: 1126.17
• IUPAC Name: 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
• SMILES: NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl.[C-]#[N+]c1ccc(S(=O)(=O)C2C[C@H](F)C[C@H]2C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1.[C-]#[N+]c1ccc(S(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)O)cc1
• InChI: InChI=1S/C25H20ClF4N3O3S.C12H11FN2O4S.C11H9ClF3N3/c1-31-18-5-9-20(10-6-18)37(35,36)23-13-17(27)12-21(23)22(34)11-2-15-14-33(32-24(15)26)19-7-3-16(4-8-19)25(28,29)30;1-14-9-2-4-10(5-3-9)20(18,19)15-7-8(13)6-11(15)12(16)17;12-10-7(5-16)6-18(17-10)9-3-1-8(2-4-9)11(13,14)15/h3-10,14,17,21,23H,2,11-13H2;2-5,8,11H,6-7H2,(H,16,17);1-4,6H,5,16H2/t17-,21+,23?;8-,11+;/m11./s1
• InChIKey: JHBQVTHJSKIWCB-GMORDTPVSA-N
• XLogP: 10.61
• TPSA: 196.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.92
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 158914623) is 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid is NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl.[C-]#[N+]c1ccc(S(=O)(=O)C2C[C@H](F)C[C@H]2C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2Cl)cc1.[C-]#[N+]c1ccc(S(=O)(=O)N2C[C@H](F)C[C@H]2C(=O)O)cc1.

What is the InChIKey of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is JHBQVTHJSKIWCB-GMORDTPVSA-N. The full InChI is InChI=1S/C25H20ClF4N3O3S.C12H11FN2O4S.C11H9ClF3N3/c1-31-18-5-9-20(10-6-18)37(35,36)23-13-17(27)12-21(23)22(34)11-2-15-14-33(32-24(15)26)19-7-3-16(4-8-19)25(28,29)30;1-14-9-2-4-10(5-3-9)20(18,19)15-7-8(13)6-11(15)12(16)17;12-10-7(5-16)6-18(17-10)9-3-1-8(2-4-9)11(13,14)15/h3-10,14,17,21,23H,2,11-13H2;2-5,8,11H,6-7H2,(H,16,17);1-4,6H,5,16H2/t17-,21+,23?;8-,11+;/m11./s1.

What are the key properties of 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid?

3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 1127.92 g/mol, XLogP of 10.61, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-isocyanophenyl)sulfonylcyclopentyl]propan-1-one;[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanamine;(2S,4R)-4-fluoro-1-(4-isocyanophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158914623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).