N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide

C20H29F3N6O4 — CID 11408875

About N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide

N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide (PubChem CID 11408875) has the molecular formula C20H29F3N6O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide.

Molecular Properties

• Compound Name: N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide
• PubChem CID: 11408875
• Molecular Formula: C20H29F3N6O4
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.22
• IUPAC Name: N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide
• SMILES: CC1(C)CCC(CN(O)C=O)(C(=O)NNc2nc(N3CCOCC3)cc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C20H29F3N6O4/c1-18(2)3-5-19(6-4-18,12-29(32)13-30)16(31)26-27-17-24-14(20(21,22)23)11-15(25-17)28-7-9-33-10-8-28/h11,13,32H,3-10,12H2,1-2H3,(H,26,31)(H,24,25,27)
• InChIKey: LMBRFGZZQCAUKE-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?

The IUPAC name of N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide (CID 11408875) is N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide.

What is the SMILES notation for N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?

The canonical SMILES for N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide is CC1(C)CCC(CN(O)C=O)(C(=O)NNc2nc(N3CCOCC3)cc(C(F)(F)F)n2)CC1.

What is the InChIKey of N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?

The InChIKey is LMBRFGZZQCAUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N6O4/c1-18(2)3-5-19(6-4-18,12-29(32)13-30)16(31)26-27-17-24-14(20(21,22)23)11-15(25-17)28-7-9-33-10-8-28/h11,13,32H,3-10,12H2,1-2H3,(H,26,31)(H,24,25,27).

What are the key properties of N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide?

N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide has a molecular weight of 474.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4,4-dimethyl-1-[[[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclohexyl]methyl]-N-hydroxyformamide is sourced from PubChem (CID 11408875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).