1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine

C20H24FN7 — CID 155582993

IUPAC1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(F)nc2)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C20H24FN7/c1-26-11-13-27(14-12-26)19(17-7-8-18(21)22-15-17)20-23-24-25-28(20)10-9-16-5-3-2-4-6-16/h2-8,15,19H,9-14H2,1H3
InChIKeySVHKGQDQDUUSAE-UHFFFAOYSA-N
MW381.46 g/mol
LogP1.79
Rot. Bonds6

About 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine

1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine (PubChem CID 155582993) has the molecular formula C20H24FN7 and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
PubChem CID155582993
Molecular FormulaC20H24FN7
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccc(F)nc2)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C20H24FN7/c1-26-11-13-27(14-12-26)19(17-7-8-18(21)22-15-17)20-23-24-25-28(20)10-9-16-5-3-2-4-6-16/h2-8,15,19H,9-14H2,1H3
InChIKeySVHKGQDQDUUSAE-UHFFFAOYSA-N
XLogP1.79
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine (CID 155582993) is 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine is CN1CCN(C(c2ccc(F)nc2)c2nnnn2CCc2ccccc2)CC1.
What is the InChIKey of 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
The InChIKey is SVHKGQDQDUUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7/c1-26-11-13-27(14-12-26)19(17-7-8-18(21)22-15-17)20-23-24-25-28(20)10-9-16-5-3-2-4-6-16/h2-8,15,19H,9-14H2,1H3.
What are the key properties of 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine?
1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine has a molecular weight of 381.46 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-3-pyridinyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 155582993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).