1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium

C23H35FN6O+2 — CID 7396111

IUPAC1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium
SMILESFc1ccccc1[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CC[NH+](C2CCCCC2)CC1
InChIInChI=1S/C23H33FN6O/c24-21-11-5-4-10-20(21)22(23-25-26-27-30(23)17-19-9-6-16-31-19)29-14-12-28(13-15-29)18-7-2-1-3-8-18/h4-5,10-11,18-19,22H,1-3,6-9,12-17H2/p+2/t19-,22+/m1/s1
InChIKeyVGCUNOQURLWLEK-KNQAVFIVSA-P
MW430.57 g/mol
LogP0.20
Rot. Bonds6

About 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium

1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium (PubChem CID 7396111) has the molecular formula C23H35FN6O+2 and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium
PubChem CID7396111
Molecular FormulaC23H35FN6O+2
Molecular Weight430.57 g/mol
Exact Mass430.28
IUPAC Name1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium
SMILESFc1ccccc1[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CC[NH+](C2CCCCC2)CC1
InChIInChI=1S/C23H33FN6O/c24-21-11-5-4-10-20(21)22(23-25-26-27-30(23)17-19-9-6-16-31-19)29-14-12-28(13-15-29)18-7-2-1-3-8-18/h4-5,10-11,18-19,22H,1-3,6-9,12-17H2/p+2/t19-,22+/m1/s1
InChIKeyVGCUNOQURLWLEK-KNQAVFIVSA-P
XLogP0.20
TPSA61.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium with MolForge

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Launch Full Analysis

Related Compounds

1-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389080
1-cyclohexyl-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7391790
1-[(S)-(2-chlorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7396157
1-cyclopentyl-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazine-1,4-diium
CID 7391894
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 1445928
1-benzyl-4-[(R)-(2-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625801
1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383686
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391651
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970492
3-[(S)-azepan-1-ium-1-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6970449
1-cyclopentyl-4-[(R)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7205379
7-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970758

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium?
The IUPAC name of 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium (CID 7396111) is 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium?
The canonical SMILES for 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium is Fc1ccccc1[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CC[NH+](C2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium?
The InChIKey is VGCUNOQURLWLEK-KNQAVFIVSA-P. The full InChI is InChI=1S/C23H33FN6O/c24-21-11-5-4-10-20(21)22(23-25-26-27-30(23)17-19-9-6-16-31-19)29-14-12-28(13-15-29)18-7-2-1-3-8-18/h4-5,10-11,18-19,22H,1-3,6-9,12-17H2/p+2/t19-,22+/m1/s1.
What are the key properties of 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium?
1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium has a molecular weight of 430.57 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[(S)-(2-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine-1,4-diium is sourced from PubChem (CID 7396111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).