[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

C21H25FN6O2 — CID 23800707

IUPAC[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)28-19(23-24-25-28)18(15-6-8-16(22)9-7-15)26-10-12-27(13-11-26)20(29)17-5-4-14-30-17/h4-9,14,18H,10-13H2,1-3H3
InChIKeyHAKIIZAEGXCKKF-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.71
Rot. Bonds4

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

[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 23800707) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID23800707
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)28-19(23-24-25-28)18(15-6-8-16(22)9-7-15)26-10-12-27(13-11-26)20(29)17-5-4-14-30-17/h4-9,14,18H,10-13H2,1-3H3
InChIKeyHAKIIZAEGXCKKF-UHFFFAOYSA-N
XLogP2.71
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443911
[4-[(R)-(1-tert-butyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1435881
[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1444001
[4-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209833
[4-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1431058
ethyl 2-[5-[(S)-(4-fluorophenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
CID 1431076
[4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3209826
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443764
[4-[(R)-[4-(dimethylamino)phenyl]-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7388621
[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7384169
4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine
CID 3193511
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169

Frequently Asked Questions

What is the IUPAC name of [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 23800707) is [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is HAKIIZAEGXCKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-21(2,3)28-19(23-24-25-28)18(15-6-8-16(22)9-7-15)26-10-12-27(13-11-26)20(29)17-5-4-14-30-17/h4-9,14,18H,10-13H2,1-3H3.
What are the key properties of [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 412.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 23800707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).