1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate

C88H89F18N7O10Si — CID 161451768

IUPAC1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate
SMILESC.C=C(C1CC(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1)N(C)OC.C=C(O)C1CC(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1.C[Si](C)(C)CCOC(=O)CC(Cc1ncccn1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C31H31F6N3O3.C29H26F6N2O3.C27H28F6N2O4Si.CH4/c1-19(40(2)42-3)21-13-26(14-21)38-29(41)39-30(18-20-7-5-4-6-8-20,22-9-11-24(32)12-10-22)23-15-25(33)17-27(16-23)43-31(36,37)28(34)35;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;/h4-12,15-17,21,26,28H,1,13-14,18H2,2-3H3,(H2,38,39,41);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;1H4/t21?,26?,30-;19?,24?,28-;;/m11../s1
InChIKeyWAPSXGSZYGCIOG-CPIHJKHBSA-N
MW1774.77 g/mol
LogP21.32
Rot. Bonds33

About 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate (PubChem CID 161451768) has the molecular formula C88H89F18N7O10Si and a molecular weight of 1774.77 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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate
PubChem CID161451768
Molecular FormulaC88H89F18N7O10Si
Molecular Weight1774.77 g/mol
Exact Mass1773.62
IUPAC Name1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate
SMILESC.C=C(C1CC(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1)N(C)OC.C=C(O)C1CC(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1.C[Si](C)(C)CCOC(=O)CC(Cc1ncccn1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C31H31F6N3O3.C29H26F6N2O3.C27H28F6N2O4Si.CH4/c1-19(40(2)42-3)21-13-26(14-21)38-29(41)39-30(18-20-7-5-4-6-8-20,22-9-11-24(32)12-10-22)23-15-25(33)17-27(16-23)43-31(36,37)28(34)35;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;/h4-12,15-17,21,26,28H,1,13-14,18H2,2-3H3,(H2,38,39,41);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;1H4/t21?,26?,30-;19?,24?,28-;;/m11../s1
InChIKeyWAPSXGSZYGCIOG-CPIHJKHBSA-N
XLogP21.32
TPSA203.96 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.77
LogP ≤ 521.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate with MolForge

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Related Compounds

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
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-[(2S)-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 159722723

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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate (CID 161451768) is 1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-(1-hydroxyethenyl)cyclobutyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate is C.C=C(C1CC(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1)N(C)OC.C=C(O)C1CC(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)C1.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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate?
The InChIKey is WAPSXGSZYGCIOG-CPIHJKHBSA-N. The full InChI is InChI=1S/C31H31F6N3O3.C29H26F6N2O3.C27H28F6N2O4Si.CH4/c1-19(40(2)42-3)21-13-26(14-21)38-29(41)39-30(18-20-7-5-4-6-8-20,22-9-11-24(32)12-10-22)23-15-25(33)17-27(16-23)43-31(36,37)28(34)35;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;/h4-12,15-17,21,26,28H,1,13-14,18H2,2-3H3,(H2,38,39,41);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;1H4/t21?,26?,30-;19?,24?,28-;;/m11../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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 1774.77 g/mol, XLogP of 21.32, 33 rotatable bonds, 5 hydrogen bond donors, and 13 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;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[3-[1-[methoxy(methyl)amino]ethenyl]cyclobutyl]urea;methane;2-trimethylsilylethyl 4-pyrimidin-2-yl-3,3-bis[3-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 161451768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).