2-[6-[4-[2-[2-fluoro-6-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C30H30F7N5O3 — CID 58428497

About 2-[6-[4-[2-[2-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428497) has the molecular formula C30H30F7N5O3 and a molecular weight of 641.59 g/mol. Its IUPAC name is 2-[6-[4-[2-[2-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 58428497
• Molecular Formula: C30H30F7N5O3
• Molecular Weight: 641.59 g/mol
• Exact Mass: 641.22
• IUPAC Name: 2-[6-[4-[2-[2-fluoro-6-(trifluoromethyl)phenyl]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(F)cccc5C(F)(F)F)CC4)nc3)o2)C1
• InChI: InChI=1S/C30H30F7N5O3/c1-18-4-3-9-42(17-18)28-39-27(30(35,36)37)26(45-28)23(43)14-19-7-8-24(38-16-19)40-10-12-41(13-11-40)25(44)15-20-21(29(32,33)34)5-2-6-22(20)31/h2,5-8,16,18H,3-4,9-15,17H2,1H3
• InChIKey: JAGPFCNCSBYRBU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[2-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428497) is 2-[6-[4-[2-[2-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]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(F)cccc5C(F)(F)F)CC4)nc3)o2)C1.

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

The InChIKey is JAGPFCNCSBYRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F7N5O3/c1-18-4-3-9-42(17-18)28-39-27(30(35,36)37)26(45-28)23(43)14-19-7-8-24(38-16-19)40-10-12-41(13-11-40)25(44)15-20-21(29(32,33)34)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-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]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 641.59 g/mol, XLogP of 5.80, 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-fluoro-6-(trifluoromethyl)phenyl]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 58428497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).