N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane

C86H91F6N10O19P — CID 162228519

About N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane

N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane (PubChem CID 162228519) has the molecular formula C86H91F6N10O19P and a molecular weight of 1713.69 g/mol. Its IUPAC name is N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane.

Molecular Properties

• Compound Name: N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane
• PubChem CID: 162228519
• Molecular Formula: C86H91F6N10O19P
• Molecular Weight: 1713.69 g/mol
• Exact Mass: 1712.61
• IUPAC Name: N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane
• SMILES: C.COc1ccc(C(C[C@@]23COC([C@H](n4cc(C#CCNC(=O)CNC(=O)C(F)(F)F)c(=O)[nH]c4=O)O2)[C@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(C[C@@]23COC([C@H](n4cc(C#CCNC(=O)CNC(=O)C(F)(F)F)c(=O)[nH]c4=O)O2)[C@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H52F3N6O10P.C38H35F3N4O9.CH4/c1-30(2)56(31(3)4)67(64-25-11-23-51)66-40-39-42(55-27-32(41(58)54-44(55)60)12-10-24-52-38(57)26-53-43(59)47(48,49)50)65-45(40,29-63-39)28-46(33-13-8-7-9-14-33,34-15-19-36(61-5)20-16-34)35-17-21-37(62-6)22-18-35;1-51-27-14-10-25(11-15-27)37(24-8-4-3-5-9-24,26-12-16-28(52-2)17-13-26)21-36-22-53-30(31(36)47)33(54-36)45-20-23(32(48)44-35(45)50)7-6-18-42-29(46)19-43-34(49)38(39,40)41;/h7-9,13-22,27,30-31,39-40,42H,11,24-26,28-29H2,1-6H3,(H,52,57)(H,53,59)(H,54,58,60);3-5,8-17,20,30-31,33,47H,18-19,21-22H2,1-2H3,(H,42,46)(H,43,49)(H,44,48,50);1H4/t39?,40-,42-,45+,67?;30?,31-,33-,36+;/m11./s1
• InChIKey: ZVCARRQAUBBDKS-PCSDXBFQSA-N
• XLogP: 8.24
• TPSA: 365.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.69
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane?

The IUPAC name of N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane (CID 162228519) is N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane.

What is the SMILES notation for N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane?

The canonical SMILES for N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane is C.COc1ccc(C(C[C@@]23COC([C@H](n4cc(C#CCNC(=O)CNC(=O)C(F)(F)F)c(=O)[nH]c4=O)O2)[C@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(C[C@@]23COC([C@H](n4cc(C#CCNC(=O)CNC(=O)C(F)(F)F)c(=O)[nH]c4=O)O2)[C@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane?

The InChIKey is ZVCARRQAUBBDKS-PCSDXBFQSA-N. The full InChI is InChI=1S/C47H52F3N6O10P.C38H35F3N4O9.CH4/c1-30(2)56(31(3)4)67(64-25-11-23-51)66-40-39-42(55-27-32(41(58)54-44(55)60)12-10-24-52-38(57)26-53-43(59)47(48,49)50)65-45(40,29-63-39)28-46(33-13-8-7-9-14-33,34-15-19-36(61-5)20-16-34)35-17-21-37(62-6)22-18-35;1-51-27-14-10-25(11-15-27)37(24-8-4-3-5-9-24,26-12-16-28(52-2)17-13-26)21-36-22-53-30(31(36)47)33(54-36)45-20-23(32(48)44-35(45)50)7-6-18-42-29(46)19-43-34(49)38(39,40)41;/h7-9,13-22,27,30-31,39-40,42H,11,24-26,28-29H2,1-6H3,(H,52,57)(H,53,59)(H,54,58,60);3-5,8-17,20,30-31,33,47H,18-19,21-22H2,1-2H3,(H,42,46)(H,43,49)(H,44,48,50);1H4/t39?,40-,42-,45+,67?;30?,31-,33-,36+;/m11./s1.

What are the key properties of N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane?

N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane has a molecular weight of 1713.69 g/mol, XLogP of 8.24, 30 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;N-[2-[3-[1-[(1S,3R,7R)-1-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide;methane is sourced from PubChem (CID 162228519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).