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

C23H29F2N6+ — CID 7388066

IUPAC1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccccc1F)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H28F2N6/c1-4-23(2,3)31-22(26-27-28-31)21(17-9-5-6-10-18(17)24)30-15-13-29(14-16-30)20-12-8-7-11-19(20)25/h5-12,21H,4,13-16H2,1-3H3/p+1/t21-/m0/s1
InChIKeyBJFMJIXYVPJHGO-NRFANRHFSA-O
MW427.52 g/mol
LogP2.59
Rot. Bonds6

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

1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium (PubChem CID 7388066) has the molecular formula C23H29F2N6+ and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
PubChem CID7388066
Molecular FormulaC23H29F2N6+
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccccc1F)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H28F2N6/c1-4-23(2,3)31-22(26-27-28-31)21(17-9-5-6-10-18(17)24)30-15-13-29(14-16-30)20-12-8-7-11-19(20)25/h5-12,21H,4,13-16H2,1-3H3/p+1/t21-/m0/s1
InChIKeyBJFMJIXYVPJHGO-NRFANRHFSA-O
XLogP2.59
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
1-(2-fluorophenyl)-4-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7384242
[4-[(R)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7391391
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7383939
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384038
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)pentyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384018
4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7205256
3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1159060
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1159061
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
[4-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7384169
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 857913

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium?
The IUPAC name of 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium (CID 7388066) is 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium is CCC(C)(C)n1nnnc1[C@H](c1ccccc1F)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium?
The InChIKey is BJFMJIXYVPJHGO-NRFANRHFSA-O. The full InChI is InChI=1S/C23H28F2N6/c1-4-23(2,3)31-22(26-27-28-31)21(17-9-5-6-10-18(17)24)30-15-13-29(14-16-30)20-12-8-7-11-19(20)25/h5-12,21H,4,13-16H2,1-3H3/p+1/t21-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium?
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium has a molecular weight of 427.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium is sourced from PubChem (CID 7388066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).