N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide

C27H27ClF2N3O2P — CID 142807556

About N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide (PubChem CID 142807556) has the molecular formula C27H27ClF2N3O2P and a molecular weight of 529.96 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide
• PubChem CID: 142807556
• Molecular Formula: C27H27ClF2N3O2P
• Molecular Weight: 529.96 g/mol
• Exact Mass: 529.15
• IUPAC Name: N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide
• SMILES: CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)P)cn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C27H27ClF2N3O2P/c1-17(33-25(34)26(2,3)35-24-12-9-21(16-32-24)27(29,30)36)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-31/h4-13,16-17,23H,14,36H2,1-3H3,(H,33,34)
• InChIKey: FDHHCEXCAODRCU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide?

The IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide (CID 142807556) is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide.

What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide?

The canonical SMILES for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide is CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)P)cn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

What is the InChIKey of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide?

The InChIKey is FDHHCEXCAODRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N3O2P/c1-17(33-25(34)26(2,3)35-24-12-9-21(16-32-24)27(29,30)36)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-31/h4-13,16-17,23H,14,36H2,1-3H3,(H,33,34).

What are the key properties of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide?

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide has a molecular weight of 529.96 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide is sourced from PubChem (CID 142807556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).