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

C34H34F4N6O3 — CID 58428489

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

1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 58428489) has the molecular formula C34H34F4N6O3 and a molecular weight of 650.68 g/mol. Its IUPAC name is 1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 58428489
• Molecular Formula: C34H34F4N6O3
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.26
• IUPAC Name: 1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(NC2CCN(Cc3ccccc3)C2)nc1C(F)(F)F
• InChI: InChI=1S/C34H34F4N6O3/c35-27-9-5-4-8-25(27)19-30(46)44-16-14-43(15-17-44)29-11-10-24(20-39-29)18-28(45)31-32(34(36,37)38)41-33(47-31)40-26-12-13-42(22-26)21-23-6-2-1-3-7-23/h1-11,20,26H,12-19,21-22H2,(H,40,41)
• InChIKey: CYIADQARRSHWFG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 58428489) is 1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

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

The canonical SMILES for 1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(NC2CCN(Cc3ccccc3)C2)nc1C(F)(F)F.

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

The InChIKey is CYIADQARRSHWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N6O3/c35-27-9-5-4-8-25(27)19-30(46)44-16-14-43(15-17-44)29-11-10-24(20-39-29)18-28(45)31-32(34(36,37)38)41-33(47-31)40-26-12-13-42(22-26)21-23-6-2-1-3-7-23/h1-11,20,26H,12-19,21-22H2,(H,40,41).

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

1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 650.68 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-benzylpyrrolidin-3-yl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58428489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).