2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C21H22F3N7O2S — CID 17473571

IUPAC2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22F3N7O2S/c1-2-33-17-6-4-3-5-16(17)31-20(26-27-28-31)34-14-19(32)30-11-9-29(10-12-30)18-8-7-15(13-25-18)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3
InChIKeyOZGXVDXDCAEKET-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.92
Rot. Bonds7

About 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 17473571) has the molecular formula C21H22F3N7O2S and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID17473571
Molecular FormulaC21H22F3N7O2S
Molecular Weight493.52 g/mol
Exact Mass493.15
IUPAC Name2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H22F3N7O2S/c1-2-33-17-6-4-3-5-16(17)31-20(26-27-28-31)34-14-19(32)30-11-9-29(10-12-30)18-8-7-15(13-25-18)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3
InChIKeyOZGXVDXDCAEKET-UHFFFAOYSA-N
XLogP2.92
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 17473571) is 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is OZGXVDXDCAEKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2S/c1-2-33-17-6-4-3-5-16(17)31-20(26-27-28-31)34-14-19(32)30-11-9-29(10-12-30)18-8-7-15(13-25-18)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 493.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 17473571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).