benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

C18H18FN5O — CID 66683053

IUPACbenzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2ccc(F)cc2)CC1)n1nnc2ccccc21
InChIInChI=1S/C18H18FN5O/c19-15-7-5-14(6-8-15)13-22-9-11-23(12-10-22)18(25)24-17-4-2-1-3-16(17)20-21-24/h1-8H,9-13H2
InChIKeyKZPGFMGQQAJERK-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.36
Rot. Bonds2

About benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 66683053) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID66683053
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Namebenzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(Cc2ccc(F)cc2)CC1)n1nnc2ccccc21
InChIInChI=1S/C18H18FN5O/c19-15-7-5-14(6-8-15)13-22-9-11-23(12-10-22)18(25)24-17-4-2-1-3-16(17)20-21-24/h1-8H,9-13H2
InChIKeyKZPGFMGQQAJERK-UHFFFAOYSA-N
XLogP2.36
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 8967221
2-(benzotriazol-1-yloxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22265230
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
N-(1-benzylpiperidin-4-yl)-N-ethenylbenzotriazole-1-carboxamide
CID 91507722
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696
2-(benzotriazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323586
2-(2-bromophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074105
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 66683053) is benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(N1CCN(Cc2ccc(F)cc2)CC1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is KZPGFMGQQAJERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c19-15-7-5-14(6-8-15)13-22-9-11-23(12-10-22)18(25)24-17-4-2-1-3-16(17)20-21-24/h1-8H,9-13H2.
What are the key properties of benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 339.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 66683053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).