N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide

C24H22F5N7O2 — CID 154176354

About N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide

N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 154176354) has the molecular formula C24H22F5N7O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
• PubChem CID: 154176354
• Molecular Formula: C24H22F5N7O2
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.18
• IUPAC Name: N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide
• SMILES: CC(=NOc1ccnc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
• InChI: InChI=1S/C24H22F5N7O2/c1-13(35-38-19-6-9-30-22(33-19)24(27,28)29)16-12-31-14(2)32-20(16)15-7-10-36(11-8-15)23(37)34-21-17(25)4-3-5-18(21)26/h3-6,9,12,15H,7-8,10-11H2,1-2H3,(H,34,37)
• InChIKey: YCBDRLDKASTHIY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide (CID 154176354) is N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide is CC(=NOc1ccnc(C(F)(F)F)n1)c1cnc(C)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.

What is the InChIKey of N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide?

The InChIKey is YCBDRLDKASTHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N7O2/c1-13(35-38-19-6-9-30-22(33-19)24(27,28)29)16-12-31-14(2)32-20(16)15-7-10-36(11-8-15)23(37)34-21-17(25)4-3-5-18(21)26/h3-6,9,12,15H,7-8,10-11H2,1-2H3,(H,34,37).

What are the key properties of N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide?

N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 535.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-4-[2-methyl-5-[C-methyl-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]pyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 154176354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).