1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium

C20H32FN6+ — CID 7384038

IUPAC1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESCC(C)C[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H31FN6/c1-15(2)14-18(19-22-23-24-27(19)20(3,4)5)26-12-10-25(11-13-26)17-9-7-6-8-16(17)21/h6-9,15,18H,10-14H2,1-5H3/p+1/t18-/m0/s1
InChIKeyVEMHVVWSWDDTBO-SFHVURJKSA-O
MW375.52 g/mol
LogP2.06
Rot. Bonds5

About 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium

1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium (PubChem CID 7384038) has the molecular formula C20H32FN6+ and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium
PubChem CID7384038
Molecular FormulaC20H32FN6+
Molecular Weight375.52 g/mol
Exact Mass375.27
IUPAC Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESCC(C)C[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H31FN6/c1-15(2)14-18(19-22-23-24-27(19)20(3,4)5)26-12-10-25(11-13-26)17-9-7-6-8-16(17)21/h6-9,15,18H,10-14H2,1-5H3/p+1/t18-/m0/s1
InChIKeyVEMHVVWSWDDTBO-SFHVURJKSA-O
XLogP2.06
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7383939
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)pentyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384018
1-(2-fluorophenyl)-4-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7384242
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388066
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 857913
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7383966
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6985994
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1443953
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 7384087
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium (CID 7384038) is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium is CC(C)C[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium?
The InChIKey is VEMHVVWSWDDTBO-SFHVURJKSA-O. The full InChI is InChI=1S/C20H31FN6/c1-15(2)14-18(19-22-23-24-27(19)20(3,4)5)26-12-10-25(11-13-26)17-9-7-6-8-16(17)21/h6-9,15,18H,10-14H2,1-5H3/p+1/t18-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium?
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium has a molecular weight of 375.52 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 7384038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).