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

C22H25F4N7 — CID 171779848

IUPAC1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cc(C(F)(F)F)ccn3)CC2)c1
InChIInChI=1S/C22H25F4N7/c1-14(2)9-15-10-18(23)20(21-28-30-31-29-21)19(11-15)33-7-5-32(6-8-33)13-17-12-16(3-4-27-17)22(24,25)26/h3-4,10-12,14H,5-9,13H2,1-2H3,(H,28,29,30,31)
InChIKeyNAIYOGPVEYQTSC-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.94
Rot. Bonds6

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

1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine (PubChem CID 171779848) has the molecular formula C22H25F4N7 and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
PubChem CID171779848
Molecular FormulaC22H25F4N7
Molecular Weight463.48 g/mol
Exact Mass463.21
IUPAC Name1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cc(C(F)(F)F)ccn3)CC2)c1
InChIInChI=1S/C22H25F4N7/c1-14(2)9-15-10-18(23)20(21-28-30-31-29-21)19(11-15)33-7-5-32(6-8-33)13-17-12-16(3-4-27-17)22(24,25)26/h3-4,10-12,14H,5-9,13H2,1-2H3,(H,28,29,30,31)
InChIKeyNAIYOGPVEYQTSC-UHFFFAOYSA-N
XLogP3.94
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.94
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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine (CID 171779848) is 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine is CC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cc(C(F)(F)F)ccn3)CC2)c1.
What is the InChIKey of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
The InChIKey is NAIYOGPVEYQTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N7/c1-14(2)9-15-10-18(23)20(21-28-30-31-29-21)19(11-15)33-7-5-32(6-8-33)13-17-12-16(3-4-27-17)22(24,25)26/h3-4,10-12,14H,5-9,13H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine?
1-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine has a molecular weight of 463.48 g/mol, XLogP of 3.94, 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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperazine is sourced from PubChem (CID 171779848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).