N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide

C26H28F3N7O4 — CID 25167714

About N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide (PubChem CID 25167714) has the molecular formula C26H28F3N7O4 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide
• PubChem CID: 25167714
• Molecular Formula: C26H28F3N7O4
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.22
• IUPAC Name: N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide
• SMILES: O=C(Cc1ccncc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C26H28F3N7O4/c27-26(28,29)40-22-4-2-1-3-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-18-5-7-20(8-6-18)34-23(37)13-17-9-11-30-12-10-17/h1-4,9-12,16,18,20H,5-8,13-15H2,(H,34,37)(H2,31,32,33,35)
• InChIKey: CLXLZGAGWJOXFS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 144.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide?

The IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide (CID 25167714) is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide.

What is the SMILES notation for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide?

The canonical SMILES for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide is O=C(Cc1ccncc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide?

The InChIKey is CLXLZGAGWJOXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4/c27-26(28,29)40-22-4-2-1-3-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-18-5-7-20(8-6-18)34-23(37)13-17-9-11-30-12-10-17/h1-4,9-12,16,18,20H,5-8,13-15H2,(H,34,37)(H2,31,32,33,35).

What are the key properties of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide?

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide has a molecular weight of 559.55 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 25167714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).