4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide

C21H24FN7O — CID 30858651

IUPAC4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN7O/c22-18-7-4-8-19(15-18)29-20(24-25-26-29)16-27-11-13-28(14-12-27)21(30)23-10-9-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,23,30)
InChIKeyCDKDUFPKFCVGOA-UHFFFAOYSA-N
MW409.47 g/mol
LogP1.87
Rot. Bonds6

About 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide

4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide (PubChem CID 30858651) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
PubChem CID30858651
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C21H24FN7O/c22-18-7-4-8-19(15-18)29-20(24-25-26-29)16-27-11-13-28(14-12-27)21(30)23-10-9-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,23,30)
InChIKeyCDKDUFPKFCVGOA-UHFFFAOYSA-N
XLogP1.87
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide (CID 30858651) is 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide is O=C(NCCc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide?
The InChIKey is CDKDUFPKFCVGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c22-18-7-4-8-19(15-18)29-20(24-25-26-29)16-27-11-13-28(14-12-27)21(30)23-10-9-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,23,30).
What are the key properties of 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide?
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(2-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 30858651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).