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

C19H27F3N6O — CID 43812257

IUPAC1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCCC(c1nnnn1CCOC)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N6O/c1-3-5-17(18-23-24-25-28(18)12-13-29-2)27-10-8-26(9-11-27)16-7-4-6-15(14-16)19(20,21)22/h4,6-7,14,17H,3,5,8-13H2,1-2H3
InChIKeyYGAKMUNXIZNJOQ-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.00
Rot. Bonds8

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

1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 43812257) has the molecular formula C19H27F3N6O and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID43812257
Molecular FormulaC19H27F3N6O
Molecular Weight412.46 g/mol
Exact Mass412.22
IUPAC Name1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCCCC(c1nnnn1CCOC)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N6O/c1-3-5-17(18-23-24-25-28(18)12-13-29-2)27-10-8-26(9-11-27)16-7-4-6-15(14-16)19(20,21)22/h4,6-7,14,17H,3,5,8-13H2,1-2H3
InChIKeyYGAKMUNXIZNJOQ-UHFFFAOYSA-N
XLogP3.00
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.00
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]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 43812257) is 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine is CCCC(c1nnnn1CCOC)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is YGAKMUNXIZNJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N6O/c1-3-5-17(18-23-24-25-28(18)12-13-29-2)27-10-8-26(9-11-27)16-7-4-6-15(14-16)19(20,21)22/h4,6-7,14,17H,3,5,8-13H2,1-2H3.
What are the key properties of 1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 412.46 g/mol, XLogP of 3.00, 8 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]butyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 43812257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).