1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C23H26F3N7O2 — CID 53300971

IUPAC1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26F3N7O2/c1-2-3-11-32-22(27-28-29-32)21(17-7-5-4-6-8-17)31-14-12-30(13-15-31)19-10-9-18(23(24,25)26)16-20(19)33(34)35/h4-10,16,21H,2-3,11-15H2,1H3
InChIKeyDSXCMHIMULWTCP-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.31
Rot. Bonds8

About 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 53300971) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID53300971
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26F3N7O2/c1-2-3-11-32-22(27-28-29-32)21(17-7-5-4-6-8-17)31-14-12-30(13-15-31)19-10-9-18(23(24,25)26)16-20(19)33(34)35/h4-10,16,21H,2-3,11-15H2,1H3
InChIKeyDSXCMHIMULWTCP-UHFFFAOYSA-N
XLogP4.31
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.31
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-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 53300971) is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is CCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is DSXCMHIMULWTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-2-3-11-32-22(27-28-29-32)21(17-7-5-4-6-8-17)31-14-12-30(13-15-31)19-10-9-18(23(24,25)26)16-20(19)33(34)35/h4-10,16,21H,2-3,11-15H2,1H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 489.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 53300971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).