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

C29H30Cl2F3N5O3 — CID 58428579

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-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428579) has the molecular formula C29H30Cl2F3N5O3 and a molecular weight of 624.49 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.

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
• PubChem CID: 58428579
• Molecular Formula: C29H30Cl2F3N5O3
• Molecular Weight: 624.49 g/mol
• Exact Mass: 623.17
• 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
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(Cl)cccc5Cl)CC4)nc3)o2)C1
• InChI: InChI=1S/C29H30Cl2F3N5O3/c1-18-4-3-9-39(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/h2,5-8,16,18H,3-4,9-15,17H2,1H3
• InChIKey: MXYSCTMGDDGSMC-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.49
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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?

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 (CID 58428579) 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.

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?

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 is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCN(C(=O)Cc5c(Cl)cccc5Cl)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?

The InChIKey is MXYSCTMGDDGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F3N5O3/c1-18-4-3-9-39(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/h2,5-8,16,18H,3-4,9-15,17H2,1H3.

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-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 624.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58428579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).