[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C20H27BF3NO3 — CID 166611421

IUPAC[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H27BF3NO3/c1-13-12-15(21-27-18(2,3)19(4,5)28-21)6-7-16(13)17(26)25-10-8-14(9-11-25)20(22,23)24/h6-7,12,14H,8-11H2,1-5H3
InChIKeyAFQMKUMJXBAOHC-UHFFFAOYSA-N
MW397.25 g/mol
LogP3.71
Rot. Bonds2

About [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 166611421) has the molecular formula C20H27BF3NO3 and a molecular weight of 397.25 g/mol. Its IUPAC name is [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID166611421
Molecular FormulaC20H27BF3NO3
Molecular Weight397.25 g/mol
Exact Mass397.20
IUPAC Name[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H27BF3NO3/c1-13-12-15(21-27-18(2,3)19(4,5)28-21)6-7-16(13)17(26)25-10-8-14(9-11-25)20(22,23)24/h6-7,12,14H,8-11H2,1-5H3
InChIKeyAFQMKUMJXBAOHC-UHFFFAOYSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone 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

(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611420
[4-(dimethylamino)piperidin-1-yl]-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 59392654
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611419
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 164886377
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 170991950
[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731091
(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 147547852
(4-ethylpiperazin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731131
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 176731070
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731138
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 171905620
(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride
CID 176731114

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 166611421) is [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is AFQMKUMJXBAOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BF3NO3/c1-13-12-15(21-27-18(2,3)19(4,5)28-21)6-7-16(13)17(26)25-10-8-14(9-11-25)20(22,23)24/h6-7,12,14H,8-11H2,1-5H3.
What are the key properties of [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 397.25 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 166611421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).