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

C22H28FN6O+ — CID 7098250

IUPAC1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccccc1N1CC[NH+]([C@H](c2ccc(F)cc2)c2nnnn2C(C)C)CC1
InChIInChI=1S/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-10-18(23)11-9-17)28-14-12-27(13-15-28)19-6-4-5-7-20(19)30-3/h4-11,16,21H,12-15H2,1-3H3/p+1/t21-/m1/s1
InChIKeyBHLLCKFORWOZCK-OAQYLSRUSA-O
MW411.51 g/mol
LogP1.90
Rot. Bonds6

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

1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium (PubChem CID 7098250) has the molecular formula C22H28FN6O+ and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
PubChem CID7098250
Molecular FormulaC22H28FN6O+
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccccc1N1CC[NH+]([C@H](c2ccc(F)cc2)c2nnnn2C(C)C)CC1
InChIInChI=1S/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-10-18(23)11-9-17)28-14-12-27(13-15-28)19-6-4-5-7-20(19)30-3/h4-11,16,21H,12-15H2,1-3H3/p+1/t21-/m1/s1
InChIKeyBHLLCKFORWOZCK-OAQYLSRUSA-O
XLogP1.90
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388423
1-[(R)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 7388443
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 7384087
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384148
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
1-(2-fluorophenyl)-4-[(S)-(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 7388644
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7383966
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 1446486
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol;methane
CID 160640045
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1446669
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 51685935

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium (CID 7098250) is 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium is COc1ccccc1N1CC[NH+]([C@H](c2ccc(F)cc2)c2nnnn2C(C)C)CC1.
What is the InChIKey of 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The InChIKey is BHLLCKFORWOZCK-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-10-18(23)11-9-17)28-14-12-27(13-15-28)19-6-4-5-7-20(19)30-3/h4-11,16,21H,12-15H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium has a molecular weight of 411.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7098250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).