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

C21H23F2N7O — CID 29340551

IUPAC4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1C
InChIInChI=1S/C21H23F2N7O/c1-14-3-4-16(11-15(14)2)24-21(31)29-9-7-28(8-10-29)13-20-25-26-27-30(20)17-5-6-18(22)19(23)12-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,31)
InChIKeyFDXARMQRZZSFBC-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.91
Rot. Bonds4

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

4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 29340551) has the molecular formula C21H23F2N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
PubChem CID29340551
Molecular FormulaC21H23F2N7O
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1C
InChIInChI=1S/C21H23F2N7O/c1-14-3-4-16(11-15(14)2)24-21(31)29-9-7-28(8-10-29)13-20-25-26-27-30(20)17-5-6-18(22)19(23)12-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,31)
InChIKeyFDXARMQRZZSFBC-UHFFFAOYSA-N
XLogP2.91
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 30938070
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-(2,3-dimethoxyphenyl)piperazine-1-carboxamide
CID 29340563
N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340315
ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052
N-(3,4-dichlorophenyl)-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340359
4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 29340329
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 29340361
(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
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 29340627

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide (CID 29340551) is 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1C.
What is the InChIKey of 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is FDXARMQRZZSFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O/c1-14-3-4-16(11-15(14)2)24-21(31)29-9-7-28(8-10-29)13-20-25-26-27-30(20)17-5-6-18(22)19(23)12-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,31).
What are the key properties of 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide?
4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 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]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 29340551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).