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

C22H26FN7O3 — CID 29340397

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C22H26FN7O3/c1-32-19-7-6-16(12-20(19)33-2)14-24-22(31)29-10-8-28(9-11-29)15-21-25-26-27-30(21)18-5-3-4-17(23)13-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,31)
InChIKeyIYZVSGPEAXTLAV-UHFFFAOYSA-N
MW455.49 g/mol
LogP1.85
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 29340397) has the molecular formula C22H26FN7O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
PubChem CID29340397
Molecular FormulaC22H26FN7O3
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C22H26FN7O3/c1-32-19-7-6-16(12-20(19)33-2)14-24-22(31)29-10-8-28(9-11-29)15-21-25-26-27-30(21)18-5-3-4-17(23)13-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,31)
InChIKeyIYZVSGPEAXTLAV-UHFFFAOYSA-N
XLogP1.85
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340322
ethyl 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937494
1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 30937631
2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 30937464
4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 29340252
N-(3,4-dichlorophenyl)-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340359
N-[2-(4-methoxyphenyl)ethyl]-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 30858611
4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(2,3-dimethoxyphenyl)piperazine-1-carboxamide
CID 29340563
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 38210733
N-[(3,4-dimethoxyphenyl)methyl]-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30464059
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
2-(4-chlorophenoxy)-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858021

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide (CID 29340397) is N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide is COc1ccc(CNC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is IYZVSGPEAXTLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O3/c1-32-19-7-6-16(12-20(19)33-2)14-24-22(31)29-10-8-28(9-11-29)15-21-25-26-27-30(21)18-5-3-4-17(23)13-18/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,31).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 29340397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).