2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide

C24H27BClF3N2O3 — CID 161480420

IUPAC2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide
SMILESCC1(C)OB(c2ccc(NC(C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)cc2F)OC1(C)C
InChIInChI=1S/C24H27BClF3N2O3/c1-22(2)23(3,4)34-25(33-22)17-10-9-14(11-19(17)27)30-20(16-7-5-6-8-18(16)26)21(32)31-15-12-24(28,29)13-15/h5-11,15,20,30H,12-13H2,1-4H3,(H,31,32)
InChIKeyXDQVXNRIFPFGDT-UHFFFAOYSA-N
MW494.75 g/mol
LogP4.85
Rot. Bonds6

About 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide

2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide (PubChem CID 161480420) has the molecular formula C24H27BClF3N2O3 and a molecular weight of 494.75 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide
PubChem CID161480420
Molecular FormulaC24H27BClF3N2O3
Molecular Weight494.75 g/mol
Exact Mass494.18
IUPAC Name2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide
SMILESCC1(C)OB(c2ccc(NC(C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)cc2F)OC1(C)C
InChIInChI=1S/C24H27BClF3N2O3/c1-22(2)23(3,4)34-25(33-22)17-10-9-14(11-19(17)27)30-20(16-7-5-6-8-18(16)26)21(32)31-15-12-24(28,29)13-15/h5-11,15,20,30H,12-13H2,1-4H3,(H,31,32)
InChIKeyXDQVXNRIFPFGDT-UHFFFAOYSA-N
XLogP4.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.75
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide (CID 161480420) is 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide is CC1(C)OB(c2ccc(NC(C(=O)NC3CC(F)(F)C3)c3ccccc3Cl)cc2F)OC1(C)C.
What is the InChIKey of 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide?
The InChIKey is XDQVXNRIFPFGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BClF3N2O3/c1-22(2)23(3,4)34-25(33-22)17-10-9-14(11-19(17)27)30-20(16-7-5-6-8-18(16)26)21(32)31-15-12-24(28,29)13-15/h5-11,15,20,30H,12-13H2,1-4H3,(H,31,32).
What are the key properties of 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide?
2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide has a molecular weight of 494.75 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetamide is sourced from PubChem (CID 161480420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).