1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium

C19H29FN6+2 — CID 7383686

IUPAC1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@H](c2ccccc2F)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C19H27FN6/c1-24-11-13-25(14-12-24)18(16-9-5-6-10-17(16)20)19-21-22-23-26(19)15-7-3-2-4-8-15/h5-6,9-10,15,18H,2-4,7-8,11-14H2,1H3/p+2/t18-/m1/s1
InChIKeyLTLMHZKCNOFJSP-GOSISDBHSA-P
MW360.48 g/mol
LogP-0.18
Rot. Bonds4

About 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium

1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium (PubChem CID 7383686) has the molecular formula C19H29FN6+2 and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
PubChem CID7383686
Molecular FormulaC19H29FN6+2
Molecular Weight360.48 g/mol
Exact Mass360.24
IUPAC Name1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@H](c2ccccc2F)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C19H27FN6/c1-24-11-13-25(14-12-24)18(16-9-5-6-10-17(16)20)19-21-22-23-26(19)15-7-3-2-4-8-15/h5-6,9-10,15,18H,2-4,7-8,11-14H2,1H3/p+2/t18-/m1/s1
InChIKeyLTLMHZKCNOFJSP-GOSISDBHSA-P
XLogP-0.18
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
4-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-N,N-dimethylaniline
CID 7383081
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
1-[(S)-(2-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383695
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383893
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970411
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970412

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium (CID 7383686) is 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+]([C@H](c2ccccc2F)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium?
The InChIKey is LTLMHZKCNOFJSP-GOSISDBHSA-P. The full InChI is InChI=1S/C19H27FN6/c1-24-11-13-25(14-12-24)18(16-9-5-6-10-17(16)20)19-21-22-23-26(19)15-7-3-2-4-8-15/h5-6,9-10,15,18H,2-4,7-8,11-14H2,1H3/p+2/t18-/m1/s1.
What are the key properties of 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium?
1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium has a molecular weight of 360.48 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7383686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).