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

C21H26FN6O2+ — CID 7384169

IUPAC[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)n1nnnc1[C@H](c1ccccc1F)[NH+]1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)28-19(23-24-25-28)18(15-7-4-5-8-16(15)22)26-10-12-27(13-11-26)20(29)17-9-6-14-30-17/h4-9,14,18H,10-13H2,1-3H3/p+1/t18-/m0/s1
InChIKeyPLPIJNCNBVFXAY-SFHVURJKSA-O
MW413.48 g/mol
LogP1.29
Rot. Bonds4

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

[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (PubChem CID 7384169) has the molecular formula C21H26FN6O2+ and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
PubChem CID7384169
Molecular FormulaC21H26FN6O2+
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCC(C)(C)n1nnnc1[C@H](c1ccccc1F)[NH+]1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)28-19(23-24-25-28)18(15-7-4-5-8-16(15)22)26-10-12-27(13-11-26)20(29)17-9-6-14-30-17/h4-9,14,18H,10-13H2,1-3H3/p+1/t18-/m0/s1
InChIKeyPLPIJNCNBVFXAY-SFHVURJKSA-O
XLogP1.29
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7391391
[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6986020
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7383929
[4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23800707
[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1444001
furan-2-yl-[4-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]piperazin-4-ium-1-yl]methanone
CID 7391750
[4-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1431058
furan-2-yl-[4-[(1R)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium-1-yl]methanone
CID 7384289
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443764
[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)-[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443911
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388066

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (CID 7384169) is [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is CC(C)(C)n1nnnc1[C@H](c1ccccc1F)[NH+]1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The InChIKey is PLPIJNCNBVFXAY-SFHVURJKSA-O. The full InChI is InChI=1S/C21H25FN6O2/c1-21(2,3)28-19(23-24-25-28)18(15-7-4-5-8-16(15)22)26-10-12-27(13-11-26)20(29)17-9-6-14-30-17/h4-9,14,18H,10-13H2,1-3H3/p+1/t18-/m0/s1.
What are the key properties of [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone has a molecular weight of 413.48 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 7384169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).