2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C33H31F4N5O3 — CID 58428771

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428771) has the molecular formula C33H31F4N5O3 and a molecular weight of 621.64 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428771
• Molecular Formula: C33H31F4N5O3
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CC[C@@H](c3ccccc3)C2)nc1C(F)(F)F
• InChI: InChI=1S/C33H31F4N5O3/c34-26-9-5-4-8-24(26)19-29(44)41-16-14-40(15-17-41)28-11-10-22(20-38-28)18-27(43)30-31(33(35,36)37)39-32(45-30)42-13-12-25(21-42)23-6-2-1-3-7-23/h1-11,20,25H,12-19,21H2/t25-/m1/s1
• InChIKey: GJUHWKPEHPBBKM-RUZDIDTESA-N
• XLogP: 5.54
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428771) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CC[C@@H](c3ccccc3)C2)nc1C(F)(F)F.

What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is GJUHWKPEHPBBKM-RUZDIDTESA-N. The full InChI is InChI=1S/C33H31F4N5O3/c34-26-9-5-4-8-24(26)19-29(44)41-16-14-40(15-17-41)28-11-10-22(20-38-28)18-27(43)30-31(33(35,36)37)39-32(45-30)42-13-12-25(21-42)23-6-2-1-3-7-23/h1-11,20,25H,12-19,21H2/t25-/m1/s1.

What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 621.64 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(3S)-3-phenylpyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).