1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone

C29H36FN5O3 — CID 157026055

About 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone

1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone (PubChem CID 157026055) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone
• PubChem CID: 157026055
• Molecular Formula: C29H36FN5O3
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.28
• IUPAC Name: 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(F)(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)CC1
• InChI: InChI=1S/C29H36FN5O3/c1-19(2)21-6-8-23(9-7-21)29(37,27(4)17-34(5)18-27)24-14-22(15-31-16-24)25-32-26(38-33-25)28(30)10-12-35(13-11-28)20(3)36/h6-9,14-16,19,37H,10-13,17-18H2,1-5H3/t29-/m0/s1
• InChIKey: VBWWRXPEGNORMT-LJAQVGFWSA-N
• XLogP: 4.25
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone (CID 157026055) is 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone is CC(=O)N1CCC(F)(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(C)CN(C)C4)c3)no2)CC1.

What is the InChIKey of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone?

The InChIKey is VBWWRXPEGNORMT-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-19(2)21-6-8-23(9-7-21)29(37,27(4)17-34(5)18-27)24-14-22(15-31-16-24)25-32-26(38-33-25)28(30)10-12-35(13-11-28)20(3)36/h6-9,14-16,19,37H,10-13,17-18H2,1-5H3/t29-/m0/s1.

What are the key properties of 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone?

1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone has a molecular weight of 521.64 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-fluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 157026055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).