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

C24H22FN5O — CID 8967221

IUPAC[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H22FN5O/c25-20-9-11-21(12-10-20)28-13-15-29(16-14-28)24(31)19-7-5-18(6-8-19)17-30-23-4-2-1-3-22(23)26-27-30/h1-12H,13-17H2
InChIKeyDYYZQKKNQJISHB-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.58
Rot. Bonds4

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

[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 8967221) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID8967221
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H22FN5O/c25-20-9-11-21(12-10-20)28-13-15-29(16-14-28)24(31)19-7-5-18(6-8-19)17-30-23-4-2-1-3-22(23)26-27-30/h1-12H,13-17H2
InChIKeyDYYZQKKNQJISHB-UHFFFAOYSA-N
XLogP3.58
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzyl-5-methoxytriazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 91938600
[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperazin-1-yl]-phenylmethanone;hydrate
CID 110168643
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9181974
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 38387818
1-ethyl-4-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 53135726
benzotriazol-1-yl-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 66683053
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-(benzotriazol-1-yl)acetate
CID 55374047
1-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrido[2,3-b][1,4]thiazin-2-one
CID 20916570
(1-benzyl-5-ethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78873933

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 8967221) is [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is DYYZQKKNQJISHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-20-9-11-21(12-10-20)28-13-15-29(16-14-28)24(31)19-7-5-18(6-8-19)17-30-23-4-2-1-3-22(23)26-27-30/h1-12H,13-17H2.
What are the key properties of [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 415.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 8967221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).