1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine

C22H28FN7 — CID 171779775

IUPAC1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(C(C)c3ccccn3)CC2)c1
InChIInChI=1S/C22H28FN7/c1-15(2)12-17-13-18(23)21(22-25-27-28-26-22)20(14-17)30-10-8-29(9-11-30)16(3)19-6-4-5-7-24-19/h4-7,13-16H,8-12H2,1-3H3,(H,25,26,27,28)
InChIKeyBUIXOWJFAASEAZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.48
Rot. Bonds6

About 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine

1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine (PubChem CID 171779775) has the molecular formula C22H28FN7 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine.

Molecular Properties

Compound Name1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine
PubChem CID171779775
Molecular FormulaC22H28FN7
Molecular Weight409.51 g/mol
Exact Mass409.24
IUPAC Name1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(C(C)c3ccccn3)CC2)c1
InChIInChI=1S/C22H28FN7/c1-15(2)12-17-13-18(23)21(22-25-27-28-26-22)20(14-17)30-10-8-29(9-11-30)16(3)19-6-4-5-7-24-19/h4-7,13-16H,8-12H2,1-3H3,(H,25,26,27,28)
InChIKeyBUIXOWJFAASEAZ-UHFFFAOYSA-N
XLogP3.48
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine?
The IUPAC name of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine (CID 171779775) is 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine.
What is the SMILES notation for 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine?
The canonical SMILES for 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine is CC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(C(C)c3ccccn3)CC2)c1.
What is the InChIKey of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine?
The InChIKey is BUIXOWJFAASEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7/c1-15(2)12-17-13-18(23)21(22-25-27-28-26-22)20(14-17)30-10-8-29(9-11-30)16(3)19-6-4-5-7-24-19/h4-7,13-16H,8-12H2,1-3H3,(H,25,26,27,28).
What are the key properties of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine?
1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine has a molecular weight of 409.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-(1-pyridin-2-ylethyl)piperazine is sourced from PubChem (CID 171779775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).