(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C21H23FN6O3 — CID 30937070

IUPAC(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C21H23FN6O3/c1-30-17-7-8-18(19(13-17)31-2)21(29)27-11-9-26(10-12-27)14-20-23-24-25-28(20)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMTUIBVABQPJGDI-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.78
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30937070) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30937070
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C21H23FN6O3/c1-30-17-7-8-18(19(13-17)31-2)21(29)27-11-9-26(10-12-27)14-20-23-24-25-28(20)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMTUIBVABQPJGDI-UHFFFAOYSA-N
XLogP1.78
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
1H-indol-3-yl-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858410
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340322
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 30938716
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938413
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 30938424
[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 30937139
ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937013

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30937070) is (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is MTUIBVABQPJGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-30-17-7-8-18(19(13-17)31-2)21(29)27-11-9-26(10-12-27)14-20-23-24-25-28(20)16-5-3-15(22)4-6-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 426.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30937070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).