N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid

C30H40B2F2N2O6 — CID 158042640

IUPACN-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid
SMILESCN(CC1CC1)C(=O)c1cccc(B(O)O)c1F.CN(CC1CC1)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C18H25BFNO3.C12H15BFNO3/c1-17(2)18(3,4)24-19(23-17)14-8-6-7-13(15(14)20)16(22)21(5)11-12-9-10-12;1-15(7-8-5-6-8)12(16)9-3-2-4-10(11(9)14)13(17)18/h6-8,12H,9-11H2,1-5H3;2-4,8,17-18H,5-7H2,1H3
InChIKeyFINNULLOQWATKO-UHFFFAOYSA-N
MW584.28 g/mol
LogP2.59
Rot. Bonds8

About N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid

N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid (PubChem CID 158042640) has the molecular formula C30H40B2F2N2O6 and a molecular weight of 584.28 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid
PubChem CID158042640
Molecular FormulaC30H40B2F2N2O6
Molecular Weight584.28 g/mol
Exact Mass584.30
IUPAC NameN-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid
SMILESCN(CC1CC1)C(=O)c1cccc(B(O)O)c1F.CN(CC1CC1)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C18H25BFNO3.C12H15BFNO3/c1-17(2)18(3,4)24-19(23-17)14-8-6-7-13(15(14)20)16(22)21(5)11-12-9-10-12;1-15(7-8-5-6-8)12(16)9-3-2-4-10(11(9)14)13(17)18/h6-8,12H,9-11H2,1-5H3;2-4,8,17-18H,5-7H2,1H3
InChIKeyFINNULLOQWATKO-UHFFFAOYSA-N
XLogP2.59
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid with MolForge

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Related Compounds

2-fluoro-N-methyl-N-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 140918741
N-(cyclobutylmethyl)-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 79886002
[2-fluoro-3-[methyl(2-methylpropyl)carbamoyl]phenyl]boronic acid
CID 140918757
N-(cyclopropylmethyl)-3-fluoro-2-hydrazinyl-N-methylbenzamide
CID 62660100
N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 155777563
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115
N-(cyclopropylmethyl)-2,4-difluoro-N-methylbenzamide
CID 94158144
N-(cyclobutylmethyl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105381168
N-(cyclopropylmethyl)-N-methyl-2-(propan-2-ylamino)benzamide
CID 55177665
2-fluoro-N,3-dimethyl-N-(piperidin-3-ylmethyl)benzamide
CID 106627734
N-(cyclobutylmethyl)-3-fluoro-N-methyl-2-(methylamino)benzamide
CID 62856801

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid?
The IUPAC name of N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid (CID 158042640) is N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid is CN(CC1CC1)C(=O)c1cccc(B(O)O)c1F.CN(CC1CC1)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid?
The InChIKey is FINNULLOQWATKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO3.C12H15BFNO3/c1-17(2)18(3,4)24-19(23-17)14-8-6-7-13(15(14)20)16(22)21(5)11-12-9-10-12;1-15(7-8-5-6-8)12(16)9-3-2-4-10(11(9)14)13(17)18/h6-8,12H,9-11H2,1-5H3;2-4,8,17-18H,5-7H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid?
N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid has a molecular weight of 584.28 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-fluoro-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 158042640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).