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

C22H27FN6O2 — CID 3209105

IUPAC[4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27FN6O2/c1-4-22(2,3)29-20(24-25-26-29)19(16-7-9-17(23)10-8-16)27-11-13-28(14-12-27)21(30)18-6-5-15-31-18/h5-10,15,19H,4,11-14H2,1-3H3
InChIKeyDWSAJBNZCNALKM-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.10
Rot. Bonds6

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

[4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3209105) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3209105
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name[4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27FN6O2/c1-4-22(2,3)29-20(24-25-26-29)19(16-7-9-17(23)10-8-16)27-11-13-28(14-12-27)21(30)18-6-5-15-31-18/h5-10,15,19H,4,11-14H2,1-3H3
InChIKeyDWSAJBNZCNALKM-UHFFFAOYSA-N
XLogP3.10
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

{4-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 24792460
1-[(3-Benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-furoyl)piperazine
CID 16189788
3-{(1-tert-Butyl-1H-tetrazol-5-yl)-[4-(furan-2-carbonyl)-piperazin-1-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 644766
Furan-2-yl-{4-[phenyl-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazin-1-yl}-methanone
CID 646537
Furan-2-yl-{4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazin-1-yl}-methanone
CID 648185
{4-[3-(4-Fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-piperidin-1-yl}-furan-2-yl-methanone
CID 648195
Furan-2-yl-(4-{[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazin-1-yl)-methanone
CID 648836
[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-furan-2-ylmethyl-(3-methoxy-benzyl)-amine
CID 648894
Furan-2-yl-{4-[3-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-methanone
CID 650696
(4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 651772
(4-{(4-Chloro-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655364
(4-{(4-Dimethylamino-phenyl)-[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-furan-2-yl-methanone
CID 655528

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 3209105) is [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is CCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is DWSAJBNZCNALKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-4-22(2,3)29-20(24-25-26-29)19(16-7-9-17(23)10-8-16)27-11-13-28(14-12-27)21(30)18-6-5-15-31-18/h5-10,15,19H,4,11-14H2,1-3H3.
What are the key properties of [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 426.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).