2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C35H37F3N4O4S — CID 58429150

About 2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58429150) has the molecular formula C35H37F3N4O4S and a molecular weight of 666.77 g/mol. Its IUPAC name is 2-[6-[4-(2-phenylethylsulfonyl)piperidin-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-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58429150
• Molecular Formula: C35H37F3N4O4S
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.25
• IUPAC Name: 2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCC(S(=O)(=O)CCc3ccccc3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C35H37F3N4O4S/c36-35(37,38)33-32(46-34(40-33)42-18-13-28(14-19-42)27-9-5-2-6-10-27)30(43)23-26-11-12-31(39-24-26)41-20-15-29(16-21-41)47(44,45)22-17-25-7-3-1-4-8-25/h1-12,24,28-29H,13-23H2
• InChIKey: XYYRAWVPVXVDRF-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-phenylethylsulfonyl)piperidin-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-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58429150) is 2-[6-[4-(2-phenylethylsulfonyl)piperidin-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-(2-phenylethylsulfonyl)piperidin-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-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCC(S(=O)(=O)CCc3ccccc3)CC2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.

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

The InChIKey is XYYRAWVPVXVDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N4O4S/c36-35(37,38)33-32(46-34(40-33)42-18-13-28(14-19-42)27-9-5-2-6-10-27)30(43)23-26-11-12-31(39-24-26)41-20-15-29(16-21-41)47(44,45)22-17-25-7-3-1-4-8-25/h1-12,24,28-29H,13-23H2.

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

2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 666.77 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(2-phenylethylsulfonyl)piperidin-1-yl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58429150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).