(4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone

C31H42FN5O3 — CID 129104866

About (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone

(4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone (PubChem CID 129104866) has the molecular formula C31H42FN5O3 and a molecular weight of 551.71 g/mol. Its IUPAC name is (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
• PubChem CID: 129104866
• Molecular Formula: C31H42FN5O3
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.33
• IUPAC Name: (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCN(C6CC6)CC5)CC4)cc3F)CC2)n1
• InChI: InChI=1S/C31H42FN5O3/c1-21(2)29-33-31(40-34-29)37-13-11-22(12-14-37)20-39-28-10-7-25(19-27(28)32)23-3-5-24(6-4-23)30(38)36-17-15-35(16-18-36)26-8-9-26/h3,7,10,19,21-22,24,26H,4-6,8-9,11-18,20H2,1-2H3
• InChIKey: BPEMNPRKUCUEFX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The IUPAC name of (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone (CID 129104866) is (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone.

What is the SMILES notation for (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The canonical SMILES for (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone is CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCN(C6CC6)CC5)CC4)cc3F)CC2)n1.

What is the InChIKey of (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The InChIKey is BPEMNPRKUCUEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O3/c1-21(2)29-33-31(40-34-29)37-13-11-22(12-14-37)20-39-28-10-7-25(19-27(28)32)23-3-5-24(6-4-23)30(38)36-17-15-35(16-18-36)26-8-9-26/h3,7,10,19,21-22,24,26H,4-6,8-9,11-18,20H2,1-2H3.

What are the key properties of (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

(4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone has a molecular weight of 551.71 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 129104866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).