1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H66B3BrF4N4O10 — CID 158464792

IUPAC1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N3CCC(Nc4cccc(OC(F)F)c4)C3=O)cc2)OC1(C)C.O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(Br)cc1
InChIInChI=1S/C23H27BF2N2O4.C17H15BrF2N2O2.C12H24B2O4/c1-22(2)23(3,4)32-24(31-22)15-8-10-17(11-9-15)28-13-12-19(20(28)29)27-16-6-5-7-18(14-16)30-21(25)26;18-11-4-6-13(7-5-11)22-9-8-15(16(22)23)21-12-2-1-3-14(10-12)24-17(19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-11,14,19,21,27H,12-13H2,1-4H3;1-7,10,15,17,21H,8-9H2;1-8H3
InChIKeyHFPUIPTYHMSITF-UHFFFAOYSA-N
MW1095.45 g/mol
LogP10.32
Rot. Bonds12

About 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158464792) has the molecular formula C52H66B3BrF4N4O10 and a molecular weight of 1095.45 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158464792
Molecular FormulaC52H66B3BrF4N4O10
Molecular Weight1095.45 g/mol
Exact Mass1094.42
IUPAC Name1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N3CCC(Nc4cccc(OC(F)F)c4)C3=O)cc2)OC1(C)C.O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(Br)cc1
InChIInChI=1S/C23H27BF2N2O4.C17H15BrF2N2O2.C12H24B2O4/c1-22(2)23(3,4)32-24(31-22)15-8-10-17(11-9-15)28-13-12-19(20(28)29)27-16-6-5-7-18(14-16)30-21(25)26;18-11-4-6-13(7-5-11)22-9-8-15(16(22)23)21-12-2-1-3-14(10-12)24-17(19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-11,14,19,21,27H,12-13H2,1-4H3;1-7,10,15,17,21H,8-9H2;1-8H3
InChIKeyHFPUIPTYHMSITF-UHFFFAOYSA-N
XLogP10.32
TPSA138.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.45
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158464792) is 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N3CCC(Nc4cccc(OC(F)F)c4)C3=O)cc2)OC1(C)C.O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is HFPUIPTYHMSITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BF2N2O4.C17H15BrF2N2O2.C12H24B2O4/c1-22(2)23(3,4)32-24(31-22)15-8-10-17(11-9-15)28-13-12-19(20(28)29)27-16-6-5-7-18(14-16)30-21(25)26;18-11-4-6-13(7-5-11)22-9-8-15(16(22)23)21-12-2-1-3-14(10-12)24-17(19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-11,14,19,21,27H,12-13H2,1-4H3;1-7,10,15,17,21H,8-9H2;1-8H3.
What are the key properties of 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1095.45 g/mol, XLogP of 10.32, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(difluoromethoxy)anilino]pyrrolidin-2-one;3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158464792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).