3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C23H26BF3N2O4 — CID 90283498

IUPAC3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC2CCC2)OC1(C)C
InChIInChI=1S/C23H26BF3N2O4/c1-21(2)22(3,4)33-24(32-21)17-9-8-14(12-18(17)31-16-6-5-7-16)20(30)29-19-13-15(10-11-28-19)23(25,26)27/h8-13,16H,5-7H2,1-4H3,(H,28,29,30)
InChIKeyIJDHIHIPDNJLCG-UHFFFAOYSA-N
MW462.28 g/mol
LogP4.58
Rot. Bonds5

About 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283498) has the molecular formula C23H26BF3N2O4 and a molecular weight of 462.28 g/mol. Its IUPAC name is 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283498
Molecular FormulaC23H26BF3N2O4
Molecular Weight462.28 g/mol
Exact Mass462.19
IUPAC Name3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC2CCC2)OC1(C)C
InChIInChI=1S/C23H26BF3N2O4/c1-21(2)22(3,4)33-24(32-21)17-9-8-14(12-18(17)31-16-6-5-7-16)20(30)29-19-13-15(10-11-28-19)23(25,26)27/h8-13,16H,5-7H2,1-4H3,(H,28,29,30)
InChIKeyIJDHIHIPDNJLCG-UHFFFAOYSA-N
XLogP4.58
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 54.58
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

3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753077
4-bromo-3-(1,1-difluoroethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86727855
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 163894758
3-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 90303181
N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71226750
4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 121455850
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 169075272
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283746
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 99819963

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283498) is 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC2CCC2)OC1(C)C.
What is the InChIKey of 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IJDHIHIPDNJLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BF3N2O4/c1-21(2)22(3,4)33-24(32-21)17-9-8-14(12-18(17)31-16-6-5-7-16)20(30)29-19-13-15(10-11-28-19)23(25,26)27/h8-13,16H,5-7H2,1-4H3,(H,28,29,30).
What are the key properties of 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 462.28 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).