4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C19H24BF3N2O3 — CID 166001274

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC1(C)OB(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)OC1(C)C
InChIInChI=1S/C19H24BF3N2O3/c1-17(2)18(3,4)28-20(27-17)14-9-11-25(12-10-14)16(26)24-15-7-5-13(6-8-15)19(21,22)23/h5-9H,10-12H2,1-4H3,(H,24,26)
InChIKeyAWFAIDKAXMGNKO-UHFFFAOYSA-N
MW396.22 g/mol
LogP4.50
Rot. Bonds2

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 166001274) has the molecular formula C19H24BF3N2O3 and a molecular weight of 396.22 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID166001274
Molecular FormulaC19H24BF3N2O3
Molecular Weight396.22 g/mol
Exact Mass396.18
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC1(C)OB(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)OC1(C)C
InChIInChI=1S/C19H24BF3N2O3/c1-17(2)18(3,4)28-20(27-17)14-9-11-25(12-10-14)16(26)24-15-7-5-13(6-8-15)19(21,22)23/h5-9H,10-12H2,1-4H3,(H,24,26)
InChIKeyAWFAIDKAXMGNKO-UHFFFAOYSA-N
XLogP4.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139021351
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile
CID 176830109
(3S)-3-hydroxy-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 142556164
(3R)-3-hydroxy-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 142556240
2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132937323
(2S)-2-N-methyl-4-N-[4-(trifluoromethyl)phenyl]morpholine-2,4-dicarboxamide
CID 97348704
[1-[(4-propan-2-ylphenyl)carbamoyl]-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 59427385
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile
CID 154788299
(3R)-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 51944575
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 166001274) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is CC1(C)OB(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is AWFAIDKAXMGNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BF3N2O3/c1-17(2)18(3,4)28-20(27-17)14-9-11-25(12-10-14)16(26)24-15-7-5-13(6-8-15)19(21,22)23/h5-9H,10-12H2,1-4H3,(H,24,26).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 396.22 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 166001274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).