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

C28H28Cl2F3N5O3 — CID 58428564

About 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428564) has the molecular formula C28H28Cl2F3N5O3 and a molecular weight of 610.46 g/mol. Its IUPAC name is 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428564
• Molecular Formula: C28H28Cl2F3N5O3
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.15
• IUPAC Name: 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
• InChI: InChI=1S/C28H28Cl2F3N5O3/c29-20-5-4-6-21(30)19(20)16-24(40)37-13-11-36(12-14-37)23-8-7-18(17-34-23)15-22(39)25-26(28(31,32)33)35-27(41-25)38-9-2-1-3-10-38/h4-8,17H,1-3,9-16H2
• InChIKey: XCADKEFSKJYEMX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	5.70
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-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428564) is 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-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-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F.

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

The InChIKey is XCADKEFSKJYEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N5O3/c29-20-5-4-6-21(30)19(20)16-24(40)37-13-11-36(12-14-37)23-8-7-18(17-34-23)15-22(39)25-26(28(31,32)33)35-27(41-25)38-9-2-1-3-10-38/h4-8,17H,1-3,9-16H2.

What are the key properties of 2-[6-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-piperidin-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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 610.46 g/mol, XLogP of 5.70, 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-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).