(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C26H23ClF4N4O3 — CID 163981176

About (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 163981176) has the molecular formula C26H23ClF4N4O3 and a molecular weight of 550.94 g/mol. Its IUPAC name is (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 163981176
• Molecular Formula: C26H23ClF4N4O3
• Molecular Weight: 550.94 g/mol
• Exact Mass: 550.14
• IUPAC Name: (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: C=CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C26H23ClF4N4O3/c1-3-25(2,26(29,30)31)38-14-15-8-16(10-18(27)9-15)21-12-22(33-24(37)17-11-23(36)32-13-17)34-35(21)20-6-4-19(28)5-7-20/h3-10,12,17H,1,11,13-14H2,2H3,(H,32,36)(H,33,34,37)/t17-,25?/m0/s1
• InChIKey: SYMOGWFEUPBHHR-LFUZPPSTSA-N
• XLogP: 5.43
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.94
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 163981176) is (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is C=CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F.

What is the InChIKey of (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is SYMOGWFEUPBHHR-LFUZPPSTSA-N. The full InChI is InChI=1S/C26H23ClF4N4O3/c1-3-25(2,26(29,30)31)38-14-15-8-16(10-18(27)9-15)21-12-22(33-24(37)17-11-23(36)32-13-17)34-35(21)20-6-4-19(28)5-7-20/h3-10,12,17H,1,11,13-14H2,2H3,(H,32,36)(H,33,34,37)/t17-,25?/m0/s1.

What are the key properties of (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 550.94 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 163981176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).