2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

C30H31F5N4O2 — CID 118378089

About 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 118378089) has the molecular formula C30H31F5N4O2 and a molecular weight of 574.59 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 118378089
• Molecular Formula: C30H31F5N4O2
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.24
• IUPAC Name: 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
• SMILES: CCC/C(=N/Oc1cccc(C(F)(F)F)c1)c1c(C)nc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1
• InChI: InChI=1S/C30H31F5N4O2/c1-4-7-26(38-41-22-9-5-8-21(16-22)30(33,34)35)28-18(2)36-19(3)37-29(28)20-12-14-39(15-13-20)27(40)17-23-24(31)10-6-11-25(23)32/h5-6,8-11,16,20H,4,7,12-15,17H2,1-3H3/b38-26-
• InChIKey: NPTQSSRTUPYFEH-HBAMXUDRSA-N
• XLogP: 6.92
• TPSA: 67.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 118378089) is 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is CCC/C(=N/Oc1cccc(C(F)(F)F)c1)c1c(C)nc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1.

What is the InChIKey of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is NPTQSSRTUPYFEH-HBAMXUDRSA-N. The full InChI is InChI=1S/C30H31F5N4O2/c1-4-7-26(38-41-22-9-5-8-21(16-22)30(33,34)35)28-18(2)36-19(3)37-29(28)20-12-14-39(15-13-20)27(40)17-23-24(31)10-6-11-25(23)32/h5-6,8-11,16,20H,4,7,12-15,17H2,1-3H3/b38-26-.

What are the key properties of 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?

2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 574.59 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-1-[4-[2,6-dimethyl-5-[(Z)-C-propyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118378089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).