N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide

C21H24FN7O — CID 29340315

IUPACN-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FN7O/c1-15-11-16(2)13-18(12-15)23-21(30)28-9-7-27(8-10-28)14-20-24-25-26-29(20)19-5-3-17(22)4-6-19/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,30)
InChIKeyBISOSUWWXCDTMV-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.77
Rot. Bonds4

About N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide

N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 29340315) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
PubChem CID29340315
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC NameN-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FN7O/c1-15-11-16(2)13-18(12-15)23-21(30)28-9-7-27(8-10-28)14-20-24-25-26-29(20)19-5-3-17(22)4-6-19/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,30)
InChIKeyBISOSUWWXCDTMV-UHFFFAOYSA-N
XLogP2.77
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 29340329
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 29340551
1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 71961406
ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937013
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 29340627
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 29340361
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340322
N-(3,4-dichlorophenyl)-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340359
N-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 30858692
(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide (CID 29340315) is N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide is Cc1cc(C)cc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is BISOSUWWXCDTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-15-11-16(2)13-18(12-15)23-21(30)28-9-7-27(8-10-28)14-20-24-25-26-29(20)19-5-3-17(22)4-6-19/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,30).
What are the key properties of N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 29340315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).