1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C18H25F3N6O — CID 645707

IUPAC1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCC(c1nnnn1CCOC)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N6O/c1-3-16(17-22-23-24-27(17)11-12-28-2)26-9-7-25(8-10-26)15-6-4-5-14(13-15)18(19,20)21/h4-6,13,16H,3,7-12H2,1-2H3
InChIKeyAQYDWJLLFQFFDZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.61
Rot. Bonds7

About 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 645707) has the molecular formula C18H25F3N6O and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID645707
Molecular FormulaC18H25F3N6O
Molecular Weight398.43 g/mol
Exact Mass398.20
IUPAC Name1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCC(c1nnnn1CCOC)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N6O/c1-3-16(17-22-23-24-27(17)11-12-28-2)26-9-7-25(8-10-26)15-6-4-5-14(13-15)18(19,20)21/h4-6,13,16H,3,7-12H2,1-2H3
InChIKeyAQYDWJLLFQFFDZ-UHFFFAOYSA-N
XLogP2.61
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-((1-benzyl-1H-tetrazol-5-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methyl)phenyl)morpholine
CID 44159519
1-[1-(2-Methoxy-ethyl)-1H-tetrazol-5-ylmethyl]-4-(3-trifluoromethyl-phenyl)-piperazine
CID 646624
1-(2,3-Dimethyl-phenyl)-4-{phenyl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 647989
4-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-pyrrolidin-1-yl-phenyl)-methyl]-morpholine
CID 648818
1-{[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine
CID 3193436
1-[1-(1-Isopropyl-1H-tetrazol-5-yl)-3-methyl-butyl]-4-phenyl-piperazine
CID 3209417
4-[[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-(4-trifluoromethyl-phenyl)-methyl]-morpholine
CID 3229145
1-Benzyl-4-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-propyl}-piperazine
CID 6602589
1-{[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-phenyl-methyl}-4-methyl-piperazine
CID 6603646
1-Benzyl-4-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-pentyl}-piperazine
CID 9549374
1-Benzyl-4-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(3-trifluoromethyl-phenyl)-methyl]-piperazine
CID 9549581
4-(1-{1-[3-(trifluoromethyl)phenyl]-1H-tetrazol-5-yl}cyclohexyl)morpholine
CID 3104507

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 645707) is 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine is CCC(c1nnnn1CCOC)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is AQYDWJLLFQFFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O/c1-3-16(17-22-23-24-27(17)11-12-28-2)26-9-7-25(8-10-26)15-6-4-5-14(13-15)18(19,20)21/h4-6,13,16H,3,7-12H2,1-2H3.
What are the key properties of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 398.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 645707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).