trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

C16H27F3N6O3 — CID 154888412

IUPACtrans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O[C@H]1CCCC[C@@H]1N1CCN(CCCn2cnnn2)CC1
InChIInChI=1S/C14H26N6O.C2HF3O2/c21-14-5-2-1-4-13(14)19-10-8-18(9-11-19)6-3-7-20-12-15-16-17-20;3-2(4,5)1(6)7/h12-14,21H,1-11H2;(H,6,7)/t13-,14-;/m0./s1
InChIKeyDVCUWFCTRHMHPC-IODNYQNNSA-N
MW408.43 g/mol
LogP0.62
Rot. Bonds5

About trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid

trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 154888412) has the molecular formula C16H27F3N6O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID154888412
Molecular FormulaC16H27F3N6O3
Molecular Weight408.43 g/mol
Exact Mass408.21
IUPAC Nametrans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O[C@H]1CCCC[C@@H]1N1CCN(CCCn2cnnn2)CC1
InChIInChI=1S/C14H26N6O.C2HF3O2/c21-14-5-2-1-4-13(14)19-10-8-18(9-11-19)6-3-7-20-12-15-16-17-20;3-2(4,5)1(6)7/h12-14,21H,1-11H2;(H,6,7)/t13-,14-;/m0./s1
InChIKeyDVCUWFCTRHMHPC-IODNYQNNSA-N
XLogP0.62
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid (CID 154888412) is trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O[C@H]1CCCC[C@@H]1N1CCN(CCCn2cnnn2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is DVCUWFCTRHMHPC-IODNYQNNSA-N. The full InChI is InChI=1S/C14H26N6O.C2HF3O2/c21-14-5-2-1-4-13(14)19-10-8-18(9-11-19)6-3-7-20-12-15-16-17-20;3-2(4,5)1(6)7/h12-14,21H,1-11H2;(H,6,7)/t13-,14-;/m0./s1.
What are the key properties of trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 408.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[3-(tetrazol-1-yl)propyl]piperazin-1-yl]cyclohexan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).