1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine

C21H24F3N7 — CID 171779917

IUPAC1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3ncc(F)cc3F)CC2)c1
InChIInChI=1S/C21H24F3N7/c1-13(2)7-14-8-17(24)20(21-26-28-29-27-21)19(9-14)31-5-3-30(4-6-31)12-18-16(23)10-15(22)11-25-18/h8-11,13H,3-7,12H2,1-2H3,(H,26,27,28,29)
InChIKeyUAZUPLGGZICSPF-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.20
Rot. Bonds6

About 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine

1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine (PubChem CID 171779917) has the molecular formula C21H24F3N7 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine
PubChem CID171779917
Molecular FormulaC21H24F3N7
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3ncc(F)cc3F)CC2)c1
InChIInChI=1S/C21H24F3N7/c1-13(2)7-14-8-17(24)20(21-26-28-29-27-21)19(9-14)31-5-3-30(4-6-31)12-18-16(23)10-15(22)11-25-18/h8-11,13H,3-7,12H2,1-2H3,(H,26,27,28,29)
InChIKeyUAZUPLGGZICSPF-UHFFFAOYSA-N
XLogP3.20
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine?
The IUPAC name of 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine (CID 171779917) is 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine.
What is the SMILES notation for 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine?
The canonical SMILES for 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine is CC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3ncc(F)cc3F)CC2)c1.
What is the InChIKey of 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine?
The InChIKey is UAZUPLGGZICSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7/c1-13(2)7-14-8-17(24)20(21-26-28-29-27-21)19(9-14)31-5-3-30(4-6-31)12-18-16(23)10-15(22)11-25-18/h8-11,13H,3-7,12H2,1-2H3,(H,26,27,28,29).
What are the key properties of 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine?
1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine has a molecular weight of 431.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluoro-2-pyridinyl)methyl]-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazine is sourced from PubChem (CID 171779917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).