1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate

C131H116F31N5O18Si — CID 159722720

About 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate (PubChem CID 159722720) has the molecular formula C131H116F31N5O18Si and a molecular weight of 2665.41 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate
• PubChem CID: 159722720
• Molecular Formula: C131H116F31N5O18Si
• Molecular Weight: 2665.41 g/mol
• Exact Mass: 2663.76
• IUPAC Name: 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate
• SMILES: C=C(O)C1CC(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1.COC(=O)C(C)Oc1ccc(CC(NC(=O)c2ccc(C)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.COC(=O)C1CCC(COc2ccc(C[C@@](CC(=O)c3ccc(F)c(C(F)(F)F)c3)(c3ccc(F)cc3)c3cc(F)cc(OC(F)(F)C(F)F)c3)cc2)CC1.C[Si](C)(C)CCOC(=O)CC(Cc1ncccn1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C40H34F10O5.C35H28F9NO6.C29H26F6N2O3.C27H28F6N2O4Si/c1-53-36(52)25-6-2-24(3-7-25)22-54-31-13-4-23(5-14-31)20-38(27-9-11-29(41)12-10-27,21-35(51)26-8-15-34(43)33(16-26)39(46,47)48)28-17-30(42)19-32(18-28)55-40(49,50)37(44)45;1-20-10-13-23(16-29(20)33(36,37)38)30(46)45-32(24-6-4-8-27(17-24)50-34(39,40)41,25-7-5-9-28(18-25)51-35(42,43)44)19-22-11-14-26(15-12-22)49-21(2)31(47)48-3;1-17(38)19-11-24(12-19)36-27(39)37-28(16-18-5-3-2-4-6-18,20-7-9-22(30)10-8-20)21-13-23(31)15-25(14-21)40-29(34,35)26(32)33;1-40(2,3)14-13-37-24(36)18-25(17-23-34-11-6-12-35-23,19-7-4-9-21(15-19)38-26(28,29)30)20-8-5-10-22(16-20)39-27(31,32)33/h4-5,8-19,24-25,37H,2-3,6-7,20-22H2,1H3;4-18,21H,19H2,1-3H3,(H,45,46);2-10,13-15,19,24,26,38H,1,11-12,16H2,(H2,36,37,39);4-12,15-16H,13-14,17-18H2,1-3H3/t24?,25?,38-;;19?,24?,28-;/m1.1./s1
• InChIKey: NAFWKTKNQBTEFN-SKLOYBBQSA-N
• XLogP: 33.10
• TPSA: 286.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2665.41
LogP ≤ 5	33.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate?

The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate (CID 159722720) is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate.

What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate?

The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate is C=C(O)C1CC(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1.COC(=O)C(C)Oc1ccc(CC(NC(=O)c2ccc(C)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.COC(=O)C1CCC(COc2ccc(C[C@@](CC(=O)c3ccc(F)c(C(F)(F)F)c3)(c3ccc(F)cc3)c3cc(F)cc(OC(F)(F)C(F)F)c3)cc2)CC1.C[Si](C)(C)CCOC(=O)CC(Cc1ncccn1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate?

The InChIKey is NAFWKTKNQBTEFN-SKLOYBBQSA-N. The full InChI is InChI=1S/C40H34F10O5.C35H28F9NO6.C29H26F6N2O3.C27H28F6N2O4Si/c1-53-36(52)25-6-2-24(3-7-25)22-54-31-13-4-23(5-14-31)20-38(27-9-11-29(41)12-10-27,21-35(51)26-8-15-34(43)33(16-26)39(46,47)48)28-17-30(42)19-32(18-28)55-40(49,50)37(44)45;1-20-10-13-23(16-29(20)33(36,37)38)30(46)45-32(24-6-4-8-27(17-24)50-34(39,40)41,25-7-5-9-28(18-25)51-35(42,43)44)19-22-11-14-26(15-12-22)49-21(2)31(47)48-3;1-17(38)19-11-24(12-19)36-27(39)37-28(16-18-5-3-2-4-6-18,20-7-9-22(30)10-8-20)21-13-23(31)15-25(14-21)40-29(34,35)26(32)33;1-40(2,3)14-13-37-24(36)18-25(17-23-34-11-6-12-35-23,19-7-4-9-21(15-19)38-26(28,29)30)20-8-5-10-22(16-20)39-27(31,32)33/h4-5,8-19,24-25,37H,2-3,6-7,20-22H2,1H3;4-18,21H,19H2,1-3H3,(H,45,46);2-10,13-15,19,24,26,38H,1,11-12,16H2,(H2,36,37,39);4-12,15-16H,13-14,17-18H2,1-3H3/t24?,25?,38-;;19?,24?,28-;/m1.1./s1.

What are the key properties of 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate?

1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 2665.41 g/mol, XLogP of 33.10, 46 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 159722720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).