4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide

C21H23F2N7O3 — CID 29340563

IUPAC4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c1OC
InChIInChI=1S/C21H23F2N7O3/c1-32-18-5-3-4-17(20(18)33-2)24-21(31)29-10-8-28(9-11-29)13-19-25-26-27-30(19)14-6-7-15(22)16(23)12-14/h3-7,12H,8-11,13H2,1-2H3,(H,24,31)
InChIKeySTHXYFTYXYXGDQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.31
Rot. Bonds6

About 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide

4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 29340563) has the molecular formula C21H23F2N7O3 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide
PubChem CID29340563
Molecular FormulaC21H23F2N7O3
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c1OC
InChIInChI=1S/C21H23F2N7O3/c1-32-18-5-3-4-17(20(18)33-2)24-21(31)29-10-8-28(9-11-29)13-19-25-26-27-30(19)14-6-7-15(22)16(23)12-14/h3-7,12H,8-11,13H2,1-2H3,(H,24,31)
InChIKeySTHXYFTYXYXGDQ-UHFFFAOYSA-N
XLogP2.31
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 29340551
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 29340627
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
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 30858257
ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 30938201
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 30938070
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340322
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340397

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide (CID 29340563) is 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c1OC.
What is the InChIKey of 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is STHXYFTYXYXGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O3/c1-32-18-5-3-4-17(20(18)33-2)24-21(31)29-10-8-28(9-11-29)13-19-25-26-27-30(19)14-6-7-15(22)16(23)12-14/h3-7,12H,8-11,13H2,1-2H3,(H,24,31).
What are the key properties of 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide?
4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 29340563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).