2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide

C35H43N5O2 — CID 156893181

About 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide

2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 156893181) has the molecular formula C35H43N5O2 and a molecular weight of 565.76 g/mol. Its IUPAC name is 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
• PubChem CID: 156893181
• Molecular Formula: C35H43N5O2
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.34
• IUPAC Name: 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
• SMILES: CC(C)(C)c1ccc(N(CC2CC(Oc3ccccc3)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
• InChI: InChI=1S/C35H43N5O2/c1-35(2,3)27-16-18-29(19-17-27)40(23-30-21-32(24-39(30)25-36)42-31-14-8-5-9-15-31)33(26-11-10-20-37-22-26)34(41)38-28-12-6-4-7-13-28/h5,8-11,14-20,22,28,30,32-33H,4,6-7,12-13,21,23-24H2,1-3H3,(H,38,41)
• InChIKey: XAYKTWNGSOGBDZ-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide?

The IUPAC name of 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 156893181) is 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide.

What is the SMILES notation for 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide?

The canonical SMILES for 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide is CC(C)(C)c1ccc(N(CC2CC(Oc3ccccc3)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.

What is the InChIKey of 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide?

The InChIKey is XAYKTWNGSOGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O2/c1-35(2,3)27-16-18-29(19-17-27)40(23-30-21-32(24-39(30)25-36)42-31-14-8-5-9-15-31)33(26-11-10-20-37-22-26)34(41)38-28-12-6-4-7-13-28/h5,8-11,14-20,22,28,30,32-33H,4,6-7,12-13,21,23-24H2,1-3H3,(H,38,41).

What are the key properties of 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide?

2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 565.76 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 156893181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).