[4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone

C22H27FN6O2 — CID 655575

IUPAC[4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27FN6O2/c1-16(2)9-10-29-21(24-25-26-29)20(17-5-7-18(23)8-6-17)27-11-13-28(14-12-27)22(30)19-4-3-15-31-19/h3-8,15-16,20H,9-14H2,1-2H3
InChIKeyMZHBHZNZXIRSHI-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.00
Rot. Bonds7

About [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 655575) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID655575
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name[4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27FN6O2/c1-16(2)9-10-29-21(24-25-26-29)20(17-5-7-18(23)8-6-17)27-11-13-28(14-12-27)22(30)19-4-3-15-31-19/h3-8,15-16,20H,9-14H2,1-2H3
InChIKeyMZHBHZNZXIRSHI-UHFFFAOYSA-N
XLogP3.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 655575) is [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is MZHBHZNZXIRSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-16(2)9-10-29-21(24-25-26-29)20(17-5-7-18(23)8-6-17)27-11-13-28(14-12-27)22(30)19-4-3-15-31-19/h3-8,15-16,20H,9-14H2,1-2H3.
What are the key properties of [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 426.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 655575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).