N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide

C21H29BF3NO3 — CID 167713479

IUPACN-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NCC3CCCCC3)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C21H29BF3NO3/c1-19(2)20(3,4)29-22(28-19)15-10-11-16(17(12-15)21(23,24)25)18(27)26-13-14-8-6-5-7-9-14/h10-12,14H,5-9,13H2,1-4H3,(H,26,27)
InChIKeySTCXZYOMRUEHQA-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.31
Rot. Bonds4

About N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide

N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 167713479) has the molecular formula C21H29BF3NO3 and a molecular weight of 411.27 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
PubChem CID167713479
Molecular FormulaC21H29BF3NO3
Molecular Weight411.27 g/mol
Exact Mass411.22
IUPAC NameN-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NCC3CCCCC3)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C21H29BF3NO3/c1-19(2)20(3,4)29-22(28-19)15-10-11-16(17(12-15)21(23,24)25)18(27)26-13-14-8-6-5-7-9-14/h10-12,14H,5-9,13H2,1-4H3,(H,26,27)
InChIKeySTCXZYOMRUEHQA-UHFFFAOYSA-N
XLogP4.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713480
N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 171921407
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905768
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
N-(cyclohexylmethyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
CID 157010483
N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 162516561
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174761191
2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide
CID 143467098
6-anilino-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 69354686

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide (CID 167713479) is N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide is CC1(C)OB(c2ccc(C(=O)NCC3CCCCC3)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is STCXZYOMRUEHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BF3NO3/c1-19(2)20(3,4)29-22(28-19)15-10-11-16(17(12-15)21(23,24)25)18(27)26-13-14-8-6-5-7-9-14/h10-12,14H,5-9,13H2,1-4H3,(H,26,27).
What are the key properties of N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 411.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 167713479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).