(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide

C24H27BF2N2O4 — CID 69290673

IUPAC(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide
SMILESCCO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C24H27BF2N2O4/c1-6-31-21(22(30)29-14-16-9-7-15(13-28)8-10-16)20-18(26)11-17(12-19(20)27)25-32-23(2,3)24(4,5)33-25/h7-12,21H,6,14H2,1-5H3,(H,29,30)/t21-/m0/s1
InChIKeyHBIFBULBJOGHME-NRFANRHFSA-N
MW456.30 g/mol
LogP3.53
Rot. Bonds7

About (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide

(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide (PubChem CID 69290673) has the molecular formula C24H27BF2N2O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide
PubChem CID69290673
Molecular FormulaC24H27BF2N2O4
Molecular Weight456.30 g/mol
Exact Mass456.20
IUPAC Name(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide
SMILESCCO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C24H27BF2N2O4/c1-6-31-21(22(30)29-14-16-9-7-15(13-28)8-10-16)20-18(26)11-17(12-19(20)27)25-32-23(2,3)24(4,5)33-25/h7-12,21H,6,14H2,1-5H3,(H,29,30)/t21-/m0/s1
InChIKeyHBIFBULBJOGHME-NRFANRHFSA-N
XLogP3.53
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-3-(hydroxymethyl)phenyl]-2-ethoxyacetamide
CID 69290606
(2S)-N-[(4-cyanophenyl)methyl]-2-(2-fluoro-4-methoxyphenyl)-2-propoxyacetamide
CID 69291940
(2S)-N-[(4-cyanophenyl)methyl]-2-(2-fluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69288736
(2S)-N-[(4-cyanophenyl)methyl]-2-[2-fluoro-6-(2-trimethylsilylethynyl)phenyl]-2-methoxyacetamide
CID 69290664
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxypropanamide
CID 106111827
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
3-(4-cyanophenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 174115580
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 168523812
(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
CID 10457717

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide?
The IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide (CID 69290673) is (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide.
What is the SMILES notation for (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide?
The canonical SMILES for (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide is CCO[C@H](C(=O)NCc1ccc(C#N)cc1)c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide?
The InChIKey is HBIFBULBJOGHME-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27BF2N2O4/c1-6-31-21(22(30)29-14-16-9-7-15(13-28)8-10-16)20-18(26)11-17(12-19(20)27)25-32-23(2,3)24(4,5)33-25/h7-12,21H,6,14H2,1-5H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide?
(2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide has a molecular weight of 456.30 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyanophenyl)methyl]-2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 69290673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).