1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine

C22H24F4N6O — CID 3229289

IUPAC1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H24F4N6O/c1-33-15-14-32-21(27-28-29-32)20(16-6-8-17(9-7-16)22(24,25)26)31-12-10-30(11-13-31)19-5-3-2-4-18(19)23/h2-9,20H,10-15H2,1H3
InChIKeyNSEVBUWEVFLJJP-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.39
Rot. Bonds7

About 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine

1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 3229289) has the molecular formula C22H24F4N6O and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID3229289
Molecular FormulaC22H24F4N6O
Molecular Weight464.47 g/mol
Exact Mass464.19
IUPAC Name1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCOCCn1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H24F4N6O/c1-33-15-14-32-21(27-28-29-32)20(16-6-8-17(9-7-16)22(24,25)26)31-12-10-30(11-13-31)19-5-3-2-4-18(19)23/h2-9,20H,10-15H2,1H3
InChIKeyNSEVBUWEVFLJJP-UHFFFAOYSA-N
XLogP3.39
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 3229289) is 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine is COCCn1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is NSEVBUWEVFLJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N6O/c1-33-15-14-32-21(27-28-29-32)20(16-6-8-17(9-7-16)22(24,25)26)31-12-10-30(11-13-31)19-5-3-2-4-18(19)23/h2-9,20H,10-15H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 464.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 3229289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).