[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone

C22H24FN5O2 — CID 31329220

IUPAC[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3nn(-c4ccccc4)nc3C)CC2)cc1F
InChIInChI=1S/C22H24FN5O2/c1-16-21(25-28(24-16)18-6-4-3-5-7-18)22(29)27-12-10-26(11-13-27)15-17-8-9-20(30-2)19(23)14-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyWTVGTBJAPBTHPM-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.68
Rot. Bonds5

About [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone (PubChem CID 31329220) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
PubChem CID31329220
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3nn(-c4ccccc4)nc3C)CC2)cc1F
InChIInChI=1S/C22H24FN5O2/c1-16-21(25-28(24-16)18-6-4-3-5-7-18)22(29)27-12-10-26(11-13-27)15-17-8-9-20(30-2)19(23)14-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyWTVGTBJAPBTHPM-UHFFFAOYSA-N
XLogP2.68
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 32767746
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 9467999
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33071348
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 31329729
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
(2-fluorophenyl)-[4-(5-methyl-2-phenyltriazole-4-carbonyl)piperazin-1-yl]methanone
CID 30752856
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone (CID 31329220) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone is COc1ccc(CN2CCN(C(=O)c3nn(-c4ccccc4)nc3C)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
The InChIKey is WTVGTBJAPBTHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-16-21(25-28(24-16)18-6-4-3-5-7-18)22(29)27-12-10-26(11-13-27)15-17-8-9-20(30-2)19(23)14-17/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone has a molecular weight of 409.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 31329220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).