(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one

C₂₄H₂₁F₄N₃O₃ — CID 169320354

About (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one

(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one (PubChem CID 169320354) has the molecular formula C₂₄H₂₁F₄N₃O₃ and a molecular weight of 475.44 g/mol. Its IUPAC name is (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one
• PubChem CID: 169320354
• Molecular Formula: C₂₄H₂₁F₄N₃O₃
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.15
• IUPAC Name: (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one
• SMILES: O=C1C[C@H](C(=O)Cc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
• InChI: InChI=1S/C24H21F4N3O3/c25-18-4-6-20(7-5-18)31-21(10-19(30-31)11-22(32)17-9-23(33)29-12-17)16-3-1-2-15(8-16)13-34-14-24(26,27)28/h1-8,10,17H,9,11-14H2,(H,29,33)/t17-/m0/s1
• InChIKey: LQLBQHSTSFPGLT-KRWDZBQOSA-N
• XLogP: 4.01
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one (CID 169320354) is (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one is O=C1C[C@H](C(=O)Cc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1.

What is the InChIKey of (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one?

The InChIKey is LQLBQHSTSFPGLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c25-18-4-6-20(7-5-18)31-21(10-19(30-31)11-22(32)17-9-23(33)29-12-17)16-3-1-2-15(8-16)13-34-14-24(26,27)28/h1-8,10,17H,9,11-14H2,(H,29,33)/t17-/m0/s1.

What are the key properties of (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one?

(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one has a molecular weight of 475.44 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 169320354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169320354 — identifiers, structure, computed properties (public domain)

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