2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C35H33F3N6O3 — CID 58429047

About 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58429047) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58429047
• Molecular Formula: C35H33F3N6O3
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.26
• IUPAC Name: 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C35H33F3N6O3/c36-35(37,38)32-31(47-34(41-32)44-14-12-25(13-15-44)24-6-2-1-3-7-24)29(45)20-23-10-11-30(39-22-23)42-16-18-43(19-17-42)33(46)28-21-26-8-4-5-9-27(26)40-28/h1-11,21-22,25,40H,12-20H2
• InChIKey: JPWGWZFQIPNEFF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 98.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58429047) is 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

What is the InChIKey of 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is JPWGWZFQIPNEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c36-35(37,38)32-31(47-34(41-32)44-14-12-25(13-15-44)24-6-2-1-3-7-24)29(45)20-23-10-11-30(39-22-23)42-16-18-43(19-17-42)33(46)28-21-26-8-4-5-9-27(26)40-28/h1-11,21-22,25,40H,12-20H2.

What are the key properties of 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 642.68 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58429047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).