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

C21H25FN6O2 — CID 651772

IUPAC[4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25FN6O2/c1-15(2)19(20-23-24-25-28(20)14-16-5-7-17(22)8-6-16)26-9-11-27(12-10-26)21(29)18-4-3-13-30-18/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyQEPRZFKPAVQBPW-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.61
Rot. Bonds6

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

[4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 651772) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID651772
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name[4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25FN6O2/c1-15(2)19(20-23-24-25-28(20)14-16-5-7-17(22)8-6-16)26-9-11-27(12-10-26)21(29)18-4-3-13-30-18/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyQEPRZFKPAVQBPW-UHFFFAOYSA-N
XLogP2.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 651772) is [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone is CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is QEPRZFKPAVQBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-15(2)19(20-23-24-25-28(20)14-16-5-7-17(22)8-6-16)26-9-11-27(12-10-26)21(29)18-4-3-13-30-18/h3-8,13,15,19H,9-12,14H2,1-2H3.
What are the key properties of [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 412.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 651772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).