2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one

C30H27F3N4O4 — CID 58431620

About 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one

2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 58431620) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one
• PubChem CID: 58431620
• Molecular Formula: C30H27F3N4O4
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)C(O)Cc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
• InChI: InChI=1S/C30H27F3N4O4/c31-30(32,33)27-26(41-28(35-27)22-9-5-2-6-10-22)23(38)18-21-11-12-25(34-19-21)36-13-15-37(16-14-36)29(40)24(39)17-20-7-3-1-4-8-20/h1-12,19,24,39H,13-18H2
• InChIKey: FONBBLGBVFJWEY-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one?

The IUPAC name of 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 58431620) is 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one is O=C(Cc1ccc(N2CCN(C(=O)C(O)Cc3ccccc3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.

What is the InChIKey of 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one?

The InChIKey is FONBBLGBVFJWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c31-30(32,33)27-26(41-28(35-27)22-9-5-2-6-10-22)23(38)18-21-11-12-25(34-19-21)36-13-15-37(16-14-36)29(40)24(39)17-20-7-3-1-4-8-20/h1-12,19,24,39H,13-18H2.

What are the key properties of 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one?

2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 564.56 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 58431620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).