2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine

C25H32BF3N2O4 — CID 176837582

IUPAC2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine
SMILESCOc1ccc(COc2cc(B3OC(C)(C)C(C)(C)O3)cc(N3CCCC[C@@H]3C(F)(F)F)n2)cc1
InChIInChI=1S/C25H32BF3N2O4/c1-23(2)24(3,4)35-26(34-23)18-14-21(31-13-7-6-8-20(31)25(27,28)29)30-22(15-18)33-16-17-9-11-19(32-5)12-10-17/h9-12,14-15,20H,6-8,13,16H2,1-5H3/t20-/m1/s1
InChIKeyWAKNJCNASXXBAR-HXUWFJFHSA-N
MW492.35 g/mol
LogP4.89
Rot. Bonds6

About 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine

2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine (PubChem CID 176837582) has the molecular formula C25H32BF3N2O4 and a molecular weight of 492.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine
PubChem CID176837582
Molecular FormulaC25H32BF3N2O4
Molecular Weight492.35 g/mol
Exact Mass492.24
IUPAC Name2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine
SMILESCOc1ccc(COc2cc(B3OC(C)(C)C(C)(C)O3)cc(N3CCCC[C@@H]3C(F)(F)F)n2)cc1
InChIInChI=1S/C25H32BF3N2O4/c1-23(2)24(3,4)35-26(34-23)18-14-21(31-13-7-6-8-20(31)25(27,28)29)30-22(15-18)33-16-17-9-11-19(32-5)12-10-17/h9-12,14-15,20H,6-8,13,16H2,1-5H3/t20-/m1/s1
InChIKeyWAKNJCNASXXBAR-HXUWFJFHSA-N
XLogP4.89
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 71302196
2-[(4-methoxyphenyl)methoxymethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 162533057
2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
CID 67283188
methyl (2S)-1-[6-[(4-methoxyphenyl)methoxy]-4-morpholin-4-yl-2-pyridinyl]pyrrolidine-2-carboxylate
CID 156749567
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
2-(cyclopentylmethyl)-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyrimidine
CID 166487479
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[2-(trifluoromethyl)piperidin-1-yl]methanone
CID 176730990
2-chloro-6-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyridine
CID 102715155
2-(difluoromethyl)-4-[6-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidin-4-yl]morpholine
CID 156749594
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine?
The IUPAC name of 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine (CID 176837582) is 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine is COc1ccc(COc2cc(B3OC(C)(C)C(C)(C)O3)cc(N3CCCC[C@@H]3C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine?
The InChIKey is WAKNJCNASXXBAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32BF3N2O4/c1-23(2)24(3,4)35-26(34-23)18-14-21(31-13-7-6-8-20(31)25(27,28)29)30-22(15-18)33-16-17-9-11-19(32-5)12-10-17/h9-12,14-15,20H,6-8,13,16H2,1-5H3/t20-/m1/s1.
What are the key properties of 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine?
2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine has a molecular weight of 492.35 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 176837582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).