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

C22H28FN6O2+ — CID 7391391

IUPAC[4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccccc1F)[NH+]1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27FN6O2/c1-4-22(2,3)29-20(24-25-26-29)19(16-8-5-6-9-17(16)23)27-11-13-28(14-12-27)21(30)18-10-7-15-31-18/h5-10,15,19H,4,11-14H2,1-3H3/p+1/t19-/m1/s1
InChIKeyUFNCWLPFWPSKTI-LJQANCHMSA-O
MW427.50 g/mol
LogP1.68
Rot. Bonds6

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

[4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (PubChem CID 7391391) has the molecular formula C22H28FN6O2+ and a molecular weight of 427.50 g/mol. Its IUPAC name is [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
PubChem CID7391391
Molecular FormulaC22H28FN6O2+
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name[4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESCCC(C)(C)n1nnnc1[C@@H](c1ccccc1F)[NH+]1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27FN6O2/c1-4-22(2,3)29-20(24-25-26-29)19(16-8-5-6-9-17(16)23)27-11-13-28(14-12-27)21(30)18-10-7-15-31-18/h5-10,15,19H,4,11-14H2,1-3H3/p+1/t19-/m1/s1
InChIKeyUFNCWLPFWPSKTI-LJQANCHMSA-O
XLogP1.68
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7384169
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
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388066
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7383929
[4-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6986020
furan-2-yl-[4-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-1-yl]methanone
CID 1444298
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-benzyltetrazol-5-yl)-3-methylbutyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7224024
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182871
furan-2-yl-[4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazin-4-ium-1-yl]methanone
CID 6986222
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (CID 7391391) is [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is CCC(C)(C)n1nnnc1[C@@H](c1ccccc1F)[NH+]1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The InChIKey is UFNCWLPFWPSKTI-LJQANCHMSA-O. The full InChI is InChI=1S/C22H27FN6O2/c1-4-22(2,3)29-20(24-25-26-29)19(16-8-5-6-9-17(16)23)27-11-13-28(14-12-27)21(30)18-10-7-15-31-18/h5-10,15,19H,4,11-14H2,1-3H3/p+1/t19-/m1/s1.
What are the key properties of [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
[4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone has a molecular weight of 427.50 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 7391391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).