2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C21H21F3N6O — CID 78858538

IUPAC2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)18-3-1-2-17(12-18)14-28-8-10-29(11-9-28)20(31)13-16-4-6-19(7-5-16)30-15-25-26-27-30/h1-7,12,15H,8-11,13-14H2
InChIKeyDCPMXHHFTAPXSA-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.57
Rot. Bonds5

About 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 78858538) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID78858538
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)18-3-1-2-17(12-18)14-28-8-10-29(11-9-28)20(31)13-16-4-6-19(7-5-16)30-15-25-26-27-30/h1-7,12,15H,8-11,13-14H2
InChIKeyDCPMXHHFTAPXSA-UHFFFAOYSA-N
XLogP2.57
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78905090
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 35529114
N-benzyl-2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]acetamide
CID 55651949
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 78905080
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 30701751
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 78865874
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 34908513
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603

Frequently Asked Questions

What is the IUPAC name of 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 78858538) is 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is DCPMXHHFTAPXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-21(23,24)18-3-1-2-17(12-18)14-28-8-10-29(11-9-28)20(31)13-16-4-6-19(7-5-16)30-15-25-26-27-30/h1-7,12,15H,8-11,13-14H2.
What are the key properties of 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 430.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78858538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).