[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid

C22H23BF7NO2 — CID 23570746

IUPAC[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23BF7NO2/c1-23(32)31-8-6-20(7-9-31,16-2-4-19(24)5-3-16)14-33-13-15-10-17(21(25,26)27)12-18(11-15)22(28,29)30/h2-5,10-12,32H,6-9,13-14H2,1H3
InChIKeyOULKQHIETYBFHD-UHFFFAOYSA-N
MW477.23 g/mol
LogP5.52
Rot. Bonds6

About [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid

[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid (PubChem CID 23570746) has the molecular formula C22H23BF7NO2 and a molecular weight of 477.23 g/mol. Its IUPAC name is [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid
PubChem CID23570746
Molecular FormulaC22H23BF7NO2
Molecular Weight477.23 g/mol
Exact Mass477.17
IUPAC Name[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23BF7NO2/c1-23(32)31-8-6-20(7-9-31,16-2-4-19(24)5-3-16)14-33-13-15-10-17(21(25,26)27)12-18(11-15)22(28,29)30/h2-5,10-12,32H,6-9,13-14H2,1H3
InChIKeyOULKQHIETYBFHD-UHFFFAOYSA-N
XLogP5.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.23
LogP ≤ 55.52
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

4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methylsulfonyl-4-phenylpiperidine
CID 10743826
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
CID 58993583
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
CID 71583096
methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride
CID 19960232
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11654898
4-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-1-methyl-6-(trifluoromethyl)benzotriazole
CID 25160848
4-(4-fluorophenyl)-4-[[2-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
CID 67402917
4-(4-fluorophenyl)-4-[[1-methyl-6-(trifluoromethyl)benzotriazol-4-yl]methoxymethyl]piperidine-1-carboxylic acid
CID 67404680

Frequently Asked Questions

What is the IUPAC name of [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid (CID 23570746) is [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid?
The InChIKey is OULKQHIETYBFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BF7NO2/c1-23(32)31-8-6-20(7-9-31,16-2-4-19(24)5-3-16)14-33-13-15-10-17(21(25,26)27)12-18(11-15)22(28,29)30/h2-5,10-12,32H,6-9,13-14H2,1H3.
What are the key properties of [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid?
[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid has a molecular weight of 477.23 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 23570746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).