3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C25H29Cl2FN6O2 — CID 143279080

About 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 143279080) has the molecular formula C25H29Cl2FN6O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 143279080
• Molecular Formula: C25H29Cl2FN6O2
• Molecular Weight: 535.45 g/mol
• Exact Mass: 534.17
• IUPAC Name: 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCC1CN(c2ncc(-c3noc(=O)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C25H29Cl2FN6O2/c1-2-19-15-33(24-21(27)11-17(13-29-24)23-30-25(35)36-31-23)9-10-34(19)20-5-7-32(8-6-20)14-16-3-4-18(26)12-22(16)28/h3-4,11-13,19-20H,2,5-10,14-15H2,1H3,(H,30,31,35)
• InChIKey: OCYROWFWTXOUBU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 81.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 143279080) is 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is CCC1CN(c2ncc(-c3noc(=O)[nH]3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is OCYROWFWTXOUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN6O2/c1-2-19-15-33(24-21(27)11-17(13-29-24)23-30-25(35)36-31-23)9-10-34(19)20-5-7-32(8-6-20)14-16-3-4-18(26)12-22(16)28/h3-4,11-13,19-20H,2,5-10,14-15H2,1H3,(H,30,31,35).

What are the key properties of 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 535.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143279080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).