1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium

C23H31FN6+2 — CID 7387983

IUPAC1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C23H29FN6/c1-4-23(2,3)30-22(25-26-27-30)21(18-10-12-19(24)13-11-18)29-16-14-28(15-17-29)20-8-6-5-7-9-20/h5-13,21H,4,14-17H2,1-3H3/p+2/t21-/m0/s1
InChIKeyUUSUJBLUWCZXHT-NRFANRHFSA-P
MW410.54 g/mol
LogP1.16
Rot. Bonds6

About 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium

1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium (PubChem CID 7387983) has the molecular formula C23H31FN6+2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
PubChem CID7387983
Molecular FormulaC23H31FN6+2
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Name1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CC[NH+](c2ccccc2)CC1
InChIInChI=1S/C23H29FN6/c1-4-23(2,3)30-22(25-26-27-30)21(18-10-12-19(24)13-11-18)29-16-14-28(15-17-29)20-8-6-5-7-9-20/h5-13,21H,4,14-17H2,1-3H3/p+2/t21-/m0/s1
InChIKeyUUSUJBLUWCZXHT-NRFANRHFSA-P
XLogP1.16
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7388037
1-[(R)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7391347
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391332
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383078
1-[(R)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383077
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436547
1-cyclopentyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7391340
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383012
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
CID 6985812
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium (CID 7387983) is 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium is CCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CC[NH+](c2ccccc2)CC1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium?
The InChIKey is UUSUJBLUWCZXHT-NRFANRHFSA-P. The full InChI is InChI=1S/C23H29FN6/c1-4-23(2,3)30-22(25-26-27-30)21(18-10-12-19(24)13-11-18)29-16-14-28(15-17-29)20-8-6-5-7-9-20/h5-13,21H,4,14-17H2,1-3H3/p+2/t21-/m0/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium?
1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium has a molecular weight of 410.54 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium is sourced from PubChem (CID 7387983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).