1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C23H26F3N7O2 — CID 53301009

IUPAC1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCCC(c1nnnn1-c1c(C)cccc1C)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26F3N7O2/c1-4-18(22-27-28-29-32(22)21-15(2)6-5-7-16(21)3)30-10-12-31(13-11-30)19-9-8-17(23(24,25)26)14-20(19)33(34)35/h5-9,14,18H,4,10-13H2,1-3H3
InChIKeyHCPJMNLUQWCEMK-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.48
Rot. Bonds6

About 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 53301009) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID53301009
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCCC(c1nnnn1-c1c(C)cccc1C)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26F3N7O2/c1-4-18(22-27-28-29-32(22)21-15(2)6-5-7-16(21)3)30-10-12-31(13-11-30)19-9-8-17(23(24,25)26)14-20(19)33(34)35/h5-9,14,18H,4,10-13H2,1-3H3
InChIKeyHCPJMNLUQWCEMK-UHFFFAOYSA-N
XLogP4.48
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 53301009) is 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is CCC(c1nnnn1-c1c(C)cccc1C)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is HCPJMNLUQWCEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-4-18(22-27-28-29-32(22)21-15(2)6-5-7-16(21)3)30-10-12-31(13-11-30)19-9-8-17(23(24,25)26)14-20(19)33(34)35/h5-9,14,18H,4,10-13H2,1-3H3.
What are the key properties of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 489.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 53301009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).