1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium

C23H30FN6O+ — CID 7384148

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESCOc1ccccc1[C@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)18-11-9-17(24)10-12-18/h5-12,21H,13-16H2,1-4H3/p+1/t21-/m1/s1
InChIKeyPASVXYSEVNQGPG-OAQYLSRUSA-O
MW425.53 g/mol
LogP2.07
Rot. Bonds5

About 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium

1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (PubChem CID 7384148) has the molecular formula C23H30FN6O+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
PubChem CID7384148
Molecular FormulaC23H30FN6O+
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
SMILESCOc1ccccc1[C@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)18-11-9-17(24)10-12-18/h5-12,21H,13-16H2,1-4H3/p+1/t21-/m1/s1
InChIKeyPASVXYSEVNQGPG-OAQYLSRUSA-O
XLogP2.07
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium with MolForge

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 7384196
4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7205256
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208971
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1444054
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208992
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 7384087
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383943
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383115
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7383966
1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7098250
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388066

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium (CID 7384148) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is COc1ccccc1[C@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
The InChIKey is PASVXYSEVNQGPG-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)18-11-9-17(24)10-12-18/h5-12,21H,13-16H2,1-4H3/p+1/t21-/m1/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium has a molecular weight of 425.53 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 7384148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).