2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole

C26H31Cl2FN6O — CID 11854700

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

2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 11854700) has the molecular formula C26H31Cl2FN6O and a molecular weight of 533.48 g/mol. Its IUPAC name is 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole
• PubChem CID: 11854700
• Molecular Formula: C26H31Cl2FN6O
• Molecular Weight: 533.48 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole
• SMILES: CC[C@H]1CN(c2ncc(-c3nnc(C)o3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C26H31Cl2FN6O/c1-3-21-16-34(25-23(28)12-19(14-30-25)26-32-31-17(2)36-26)10-11-35(21)22-6-8-33(9-7-22)15-18-4-5-20(27)13-24(18)29/h4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3/t21-/m0/s1
• InChIKey: PXFVKFZLICJUCC-NRFANRHFSA-N
• XLogP: 5.45
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole (CID 11854700) is 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole is CC[C@H]1CN(c2ncc(-c3nnc(C)o3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

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

The InChIKey is PXFVKFZLICJUCC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31Cl2FN6O/c1-3-21-16-34(25-23(28)12-19(14-30-25)26-32-31-17(2)36-26)10-11-35(21)22-6-8-33(9-7-22)15-18-4-5-20(27)13-24(18)29/h4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3/t21-/m0/s1.

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

2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 533.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 11854700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).