1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol

C21H25FN4O — CID 22134003

IUPAC1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(F)cc2)CCN(CCCCn2nnc3ccccc32)CC1
InChIInChI=1S/C21H25FN4O/c22-18-9-7-17(8-10-18)21(27)11-15-25(16-12-21)13-3-4-14-26-20-6-2-1-5-19(20)23-24-26/h1-2,5-10,27H,3-4,11-16H2
InChIKeyJURXEPPWCAMPQT-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.33
Rot. Bonds6

About 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol

1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol (PubChem CID 22134003) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol
PubChem CID22134003
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(F)cc2)CCN(CCCCn2nnc3ccccc32)CC1
InChIInChI=1S/C21H25FN4O/c22-18-9-7-17(8-10-18)21(27)11-15-25(16-12-21)13-3-4-14-26-20-6-2-1-5-19(20)23-24-26/h1-2,5-10,27H,3-4,11-16H2
InChIKeyJURXEPPWCAMPQT-UHFFFAOYSA-N
XLogP3.33
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol
CID 5173753
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)phenol
CID 3491594
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-methylphenol
CID 3696191
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-tert-butylphenol
CID 3828526
2-(Benzotriazol-1-yl)-1-(4-dimethylaminophenyl)ethanol
CID 15959249
3-Benzotriazol-1-yl-1-[4-(3-fluoro-phenyl)-4-hydroxy-piperidin-1-yl]-propan-1-one
CID 649621
2-[1-(1H-1,2,3-Benzotriazol-1-yl)ethyl]-6-methylphenol
CID 3803619
1-(Benzotriazol-1-ylmethyl)-4-(4-chlorophenyl)piperidin-4-ol
CID 2809781
3-(Benzotriazol-1-yl)-1-phenylpropan-1-ol
CID 3525185
(2R,3R,4R)-3-(benzotriazol-1-yl)-2-phenyl-1,2,3,4-tetrahydroquinolin-4-ol
CID 172440198
4-(1H-1,2,3-Benzotriazol-1-YL(phenyl)methyl)-1-methyl-4-piperidinol
CID 24209053
1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole
CID 11143558

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol?
The IUPAC name of 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol (CID 22134003) is 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol is OC1(c2ccc(F)cc2)CCN(CCCCn2nnc3ccccc32)CC1.
What is the InChIKey of 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol?
The InChIKey is JURXEPPWCAMPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c22-18-9-7-17(8-10-18)21(27)11-15-25(16-12-21)13-3-4-14-26-20-6-2-1-5-19(20)23-24-26/h1-2,5-10,27H,3-4,11-16H2.
What are the key properties of 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol?
1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol has a molecular weight of 368.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol is sourced from PubChem (CID 22134003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).