4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide

C21H24FN7O — CID 134789087

IUPAC4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
SMILESCCc1ccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1
InChIInChI=1S/C21H24FN7O/c1-3-16-5-8-18(9-6-16)29-20(24-25-26-29)27-10-12-28(13-11-27)21(30)23-17-7-4-15(2)19(22)14-17/h4-9,14H,3,10-13H2,1-2H3,(H,23,30)
InChIKeyKXZKFHARVVBBSU-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.03
Rot. Bonds4

About 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide

4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 134789087) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID134789087
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
SMILESCCc1ccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1
InChIInChI=1S/C21H24FN7O/c1-3-16-5-8-18(9-6-16)29-20(24-25-26-29)27-10-12-28(13-11-27)21(30)23-17-7-4-15(2)19(22)14-17/h4-9,14H,3,10-13H2,1-2H3,(H,23,30)
InChIKeyKXZKFHARVVBBSU-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide (CID 134789087) is 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide is CCc1ccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is KXZKFHARVVBBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-3-16-5-8-18(9-6-16)29-20(24-25-26-29)27-10-12-28(13-11-27)21(30)23-17-7-4-15(2)19(22)14-17/h4-9,14H,3,10-13H2,1-2H3,(H,23,30).
What are the key properties of 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide?
4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 134789087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).