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

C23H30FN7 — CID 171779800

IUPAC(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(C(C)c3ccccn3)[C@@H](C)C2)c1
InChIInChI=1S/C23H30FN7/c1-15(2)11-18-12-19(24)22(23-26-28-29-27-23)21(13-18)30-9-10-31(16(3)14-30)17(4)20-7-5-6-8-25-20/h5-8,12-13,15-17H,9-11,14H2,1-4H3,(H,26,27,28,29)/t16-,17?/m0/s1
InChIKeyVZMDIFIFLISIMD-BHWOMJMDSA-N
MW423.54 g/mol
LogP3.87
Rot. Bonds6

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

(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine (PubChem CID 171779800) has the molecular formula C23H30FN7 and a molecular weight of 423.54 g/mol. Its IUPAC name is (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine.

Molecular Properties

Compound Name(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine
PubChem CID171779800
Molecular FormulaC23H30FN7
Molecular Weight423.54 g/mol
Exact Mass423.25
IUPAC Name(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(C(C)c3ccccn3)[C@@H](C)C2)c1
InChIInChI=1S/C23H30FN7/c1-15(2)11-18-12-19(24)22(23-26-28-29-27-23)21(13-18)30-9-10-31(16(3)14-30)17(4)20-7-5-6-8-25-20/h5-8,12-13,15-17H,9-11,14H2,1-4H3,(H,26,27,28,29)/t16-,17?/m0/s1
InChIKeyVZMDIFIFLISIMD-BHWOMJMDSA-N
XLogP3.87
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine?
The IUPAC name of (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine (CID 171779800) is (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine.
What is the SMILES notation for (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine?
The canonical SMILES for (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine is CC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(C(C)c3ccccn3)[C@@H](C)C2)c1.
What is the InChIKey of (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine?
The InChIKey is VZMDIFIFLISIMD-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H30FN7/c1-15(2)11-18-12-19(24)22(23-26-28-29-27-23)21(13-18)30-9-10-31(16(3)14-30)17(4)20-7-5-6-8-25-20/h5-8,12-13,15-17H,9-11,14H2,1-4H3,(H,26,27,28,29)/t16-,17?/m0/s1.
What are the key properties of (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine?
(2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine has a molecular weight of 423.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-methyl-1-(1-pyridin-2-ylethyl)piperazine is sourced from PubChem (CID 171779800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).