N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

C27H32F3N5O3 — CID 156893121

About N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (PubChem CID 156893121) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
• PubChem CID: 156893121
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
• SMILES: CN(c1ccccc1)C(C(=O)NC1CCCCC1)c1cnccc1C(F)(F)F.N#CN1CC(O)CC1C=O
• InChI: InChI=1S/C21H24F3N3O.C6H8N2O2/c1-27(16-10-6-3-7-11-16)19(20(28)26-15-8-4-2-5-9-15)17-14-25-13-12-18(17)21(22,23)24;7-4-8-2-6(10)1-5(8)3-9/h3,6-7,10-15,19H,2,4-5,8-9H2,1H3,(H,26,28);3,5-6,10H,1-2H2
• InChIKey: SRIDWVIDJGCONL-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?

The IUPAC name of N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (CID 156893121) is N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.

What is the SMILES notation for N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?

The canonical SMILES for N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is CN(c1ccccc1)C(C(=O)NC1CCCCC1)c1cnccc1C(F)(F)F.N#CN1CC(O)CC1C=O.

What is the InChIKey of N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?

The InChIKey is SRIDWVIDJGCONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O.C6H8N2O2/c1-27(16-10-6-3-7-11-16)19(20(28)26-15-8-4-2-5-9-15)17-14-25-13-12-18(17)21(22,23)24;7-4-8-2-6(10)1-5(8)3-9/h3,6-7,10-15,19H,2,4-5,8-9H2,1H3,(H,26,28);3,5-6,10H,1-2H2.

What are the key properties of N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?

N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile has a molecular weight of 531.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is sourced from PubChem (CID 156893121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).