ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate

C19H27FN6O2 — CID 43811842

IUPACethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(C(C)C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H27FN6O2/c1-4-28-17(27)13-26-19(21-22-23-26)18(14(2)3)25-11-9-24(10-12-25)16-8-6-5-7-15(16)20/h5-8,14,18H,4,9-13H2,1-3H3
InChIKeyULJPRHVJYJVJLD-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.89
Rot. Bonds7

About ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate

ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate (PubChem CID 43811842) has the molecular formula C19H27FN6O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate
PubChem CID43811842
Molecular FormulaC19H27FN6O2
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC Nameethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(C(C)C)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H27FN6O2/c1-4-28-17(27)13-26-19(21-22-23-26)18(14(2)3)25-11-9-24(10-12-25)16-8-6-5-7-15(16)20/h5-8,14,18H,4,9-13H2,1-3H3
InChIKeyULJPRHVJYJVJLD-UHFFFAOYSA-N
XLogP1.89
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 7388373
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(2,3-dimethylphenyl)piperazine
CID 1446057
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 1446486
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 51685935
1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7098170
1-(2-fluorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 7098168
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 857913
1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
CID 1446104
1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 6603053
1-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(2-fluorophenyl)piperazine
CID 1446149
1-(2-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3209776
1-(2-fluorophenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine
CID 3210461

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate (CID 43811842) is ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(C(C)C)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate?
The InChIKey is ULJPRHVJYJVJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O2/c1-4-28-17(27)13-26-19(21-22-23-26)18(14(2)3)25-11-9-24(10-12-25)16-8-6-5-7-15(16)20/h5-8,14,18H,4,9-13H2,1-3H3.
What are the key properties of ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate has a molecular weight of 390.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 43811842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).