N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide

C46H61F3N3O7P — CID 10909082

About N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide

N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide (PubChem CID 10909082) has the molecular formula C46H61F3N3O7P and a molecular weight of 855.98 g/mol. Its IUPAC name is N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide.

Molecular Properties

• Compound Name: N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide
• PubChem CID: 10909082
• Molecular Formula: C46H61F3N3O7P
• Molecular Weight: 855.98 g/mol
• Exact Mass: 855.42
• IUPAC Name: N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide
• SMILES: COc1ccc(C(OCC2(COP(OCCC#N)N(C(C)C)C(C)C)CCC(NC(=O)CCCCCC(=O)C(F)(F)F)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H61F3N3O7P/c1-34(2)52(35(3)4)60(58-31-13-30-50)59-33-44(28-26-39(27-29-44)51-43(54)17-12-8-11-16-42(53)46(47,48)49)32-57-45(36-14-9-7-10-15-36,37-18-22-40(55-5)23-19-37)38-20-24-41(56-6)25-21-38/h7,9-10,14-15,18-25,34-35,39H,8,11-13,16-17,26-29,31-33H2,1-6H3,(H,51,54)
• InChIKey: FQBGSKMBBXLXIC-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 119.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.98
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide?

The IUPAC name of N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide (CID 10909082) is N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide.

What is the SMILES notation for N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide?

The canonical SMILES for N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide is COc1ccc(C(OCC2(COP(OCCC#N)N(C(C)C)C(C)C)CCC(NC(=O)CCCCCC(=O)C(F)(F)F)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide?

The InChIKey is FQBGSKMBBXLXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61F3N3O7P/c1-34(2)52(35(3)4)60(58-31-13-30-50)59-33-44(28-26-39(27-29-44)51-43(54)17-12-8-11-16-42(53)46(47,48)49)32-57-45(36-14-9-7-10-15-36,37-18-22-40(55-5)23-19-37)38-20-24-41(56-6)25-21-38/h7,9-10,14-15,18-25,34-35,39H,8,11-13,16-17,26-29,31-33H2,1-6H3,(H,51,54).

What are the key properties of N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide?

N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide has a molecular weight of 855.98 g/mol, XLogP of 10.43, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]cyclohexyl]-8,8,8-trifluoro-7-oxooctanamide is sourced from PubChem (CID 10909082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).