2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

C₂₇H₃₄F₃N₅O₃ — CID 58428499

About 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone

2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 58428499) has the molecular formula C₂₇H₃₄F₃N₅O₃ and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 58428499
• Molecular Formula: C₂₇H₃₄F₃N₅O₃
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
• SMILES: O=C(Cc1ccc(N2CCC(CC(=O)N3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
• InChI: InChI=1S/C27H34F3N5O3/c28-27(29,30)25-24(38-26(32-25)35-12-2-1-3-13-35)21(36)16-20-6-7-22(31-18-20)33-14-8-19(9-15-33)17-23(37)34-10-4-5-11-34/h6-7,18-19H,1-5,8-17H2
• InChIKey: ZLUJSISTTTXUGR-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone (CID 58428499) is 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(N2CCC(CC(=O)N3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.

What is the InChIKey of 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is ZLUJSISTTTXUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c28-27(29,30)25-24(38-26(32-25)35-12-2-1-3-13-35)21(36)16-20-6-7-22(31-18-20)33-14-8-19(9-15-33)17-23(37)34-10-4-5-11-34/h6-7,18-19H,1-5,8-17H2.

What are the key properties of 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone?

2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 533.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 58428499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58428499 — identifiers, structure, computed properties (public domain)

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