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

C23H27BF2N2O4 — CID 145438875

IUPAC3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc(N3CCC(Nc4cccc(OC(F)F)c4)C3=O)cc2)OC1(C)C
InChIInChI=1S/C23H27BF2N2O4/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/h5-11,14,19,21,27H,12-13H2,1-4H3
InChIKeyBPNSQNNIVJDBFE-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.80
Rot. Bonds6

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

3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (PubChem CID 145438875) has the molecular formula C23H27BF2N2O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
PubChem CID145438875
Molecular FormulaC23H27BF2N2O4
Molecular Weight444.29 g/mol
Exact Mass444.20
IUPAC Name3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCC1(C)OB(c2ccc(N3CCC(Nc4cccc(OC(F)F)c4)C3=O)cc2)OC1(C)C
InChIInChI=1S/C23H27BF2N2O4/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/h5-11,14,19,21,27H,12-13H2,1-4H3
InChIKeyBPNSQNNIVJDBFE-UHFFFAOYSA-N
XLogP3.80
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (CID 145438875) is 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is CC1(C)OB(c2ccc(N3CCC(Nc4cccc(OC(F)F)c4)C3=O)cc2)OC1(C)C.
What is the InChIKey of 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The InChIKey is BPNSQNNIVJDBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BF2N2O4/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/h5-11,14,19,21,27H,12-13H2,1-4H3.
What are the key properties of 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one has a molecular weight of 444.29 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)anilino]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 145438875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).