2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone

C87H91Cl2F11N16O11 — CID 123589137

About 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone

2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 123589137) has the molecular formula C87H91Cl2F11N16O11 and a molecular weight of 1816.67 g/mol. Its IUPAC name is 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 123589137
• Molecular Formula: C87H91Cl2F11N16O11
• Molecular Weight: 1816.67 g/mol
• Exact Mass: 1814.63
• IUPAC Name: 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(Cl)cccc5Cl)CC4)nc3)o2)C1.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(F)cccc5F)CC4)nc3)o2)C1.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5[N+](=O)[O-])CC4)nc3)o2)C1
• InChI: InChI=1S/C29H30Cl2F3N5O3.C29H30F5N5O3.C29H31F3N6O5/c2*1-18-4-3-9-39(17-18)28-36-27(29(32,33)34)26(42-28)23(40)14-19-7-8-24(35-16-19)37-10-12-38(13-11-37)25(41)15-20-21(30)5-2-6-22(20)31;1-19-5-4-10-37(18-19)28-34-27(29(30,31)32)26(43-28)23(39)15-20-8-9-24(33-17-20)35-11-13-36(14-12-35)25(40)16-21-6-2-3-7-22(21)38(41)42/h2*2,5-8,16,18H,3-4,9-15,17H2,1H3;2-3,6-9,17,19H,4-5,10-16,18H2,1H3
• InChIKey: YQPGFLZZAYRCIT-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 291.48 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.67
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 123589137) is 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(Cl)cccc5Cl)CC4)nc3)o2)C1.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(F)cccc5F)CC4)nc3)o2)C1.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5ccccc5[N+](=O)[O-])CC4)nc3)o2)C1.

What is the InChIKey of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is YQPGFLZZAYRCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F3N5O3.C29H30F5N5O3.C29H31F3N6O5/c2*1-18-4-3-9-39(17-18)28-36-27(29(32,33)34)26(42-28)23(40)14-19-7-8-24(35-16-19)37-10-12-38(13-11-37)25(41)15-20-21(30)5-2-6-22(20)31;1-19-5-4-10-37(18-19)28-34-27(29(30,31)32)26(43-28)23(39)15-20-8-9-24(33-17-20)35-11-13-36(14-12-35)25(40)16-21-6-2-3-7-22(21)38(41)42/h2*2,5-8,16,18H,3-4,9-15,17H2,1H3;2-3,6-9,17,19H,4-5,10-16,18H2,1H3.

What are the key properties of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone?

2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 1816.67 g/mol, XLogP of 15.42, 22 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 123589137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).