[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone

C21H22F2N6O — CID 30938070

IUPAC[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1C
InChIInChI=1S/C21H22F2N6O/c1-14-3-4-16(11-15(14)2)21(30)28-9-7-27(8-10-28)13-20-24-25-26-29(20)17-5-6-18(22)19(23)12-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyJWUMCHFZIHBFED-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.52
Rot. Bonds4

About [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone

[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 30938070) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID30938070
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1C
InChIInChI=1S/C21H22F2N6O/c1-14-3-4-16(11-15(14)2)21(30)28-9-7-27(8-10-28)13-20-24-25-26-29(20)17-5-6-18(22)19(23)12-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyJWUMCHFZIHBFED-UHFFFAOYSA-N
XLogP2.52
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937794
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 29340551
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30938156
ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 30938201
(2-chloro-5-nitrophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938148
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 30858259

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone (CID 30938070) is [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1C.
What is the InChIKey of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is JWUMCHFZIHBFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-14-3-4-16(11-15(14)2)21(30)28-9-7-27(8-10-28)13-20-24-25-26-29(20)17-5-6-18(22)19(23)12-17/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone?
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 412.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 30938070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).