3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one

C20H21FN4O2 — CID 649621

IUPAC3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
SMILESO=C(CCn1nnc2ccccc21)N1CCC(O)(c2cccc(F)c2)CC1
InChIInChI=1S/C20H21FN4O2/c21-16-5-3-4-15(14-16)20(27)9-12-24(13-10-20)19(26)8-11-25-18-7-2-1-6-17(18)22-23-25/h1-7,14,27H,8-13H2
InChIKeyCBJSZMIZUGCEHO-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.47
Rot. Bonds4

About 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 649621) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
PubChem CID649621
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one
SMILESO=C(CCn1nnc2ccccc21)N1CCC(O)(c2cccc(F)c2)CC1
InChIInChI=1S/C20H21FN4O2/c21-16-5-3-4-15(14-16)20(27)9-12-24(13-10-20)19(26)8-11-25-18-7-2-1-6-17(18)22-23-25/h1-7,14,27H,8-13H2
InChIKeyCBJSZMIZUGCEHO-UHFFFAOYSA-N
XLogP2.47
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one (CID 649621) is 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one is O=C(CCn1nnc2ccccc21)N1CCC(O)(c2cccc(F)c2)CC1.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is CBJSZMIZUGCEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-16-5-3-4-15(14-16)20(27)9-12-24(13-10-20)19(26)8-11-25-18-7-2-1-6-17(18)22-23-25/h1-7,14,27H,8-13H2.
What are the key properties of 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one?
3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 368.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 649621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).