1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone

C17H22FN5O2 — CID 133117520

IUPAC1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCC[C@@H]1CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)CC[C@]1(C)O
InChIInChI=1S/C17H22FN5O2/c1-3-13-10-22(9-8-17(13,2)25)15(24)11-23-20-16(19-21-23)12-4-6-14(18)7-5-12/h4-7,13,25H,3,8-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyLSSUKHMMJHMMLS-DYVFJYSZSA-N
MW347.39 g/mol
LogP1.49
Rot. Bonds4

About 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone

1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone (PubChem CID 133117520) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
PubChem CID133117520
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCC[C@@H]1CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)CC[C@]1(C)O
InChIInChI=1S/C17H22FN5O2/c1-3-13-10-22(9-8-17(13,2)25)15(24)11-23-20-16(19-21-23)12-4-6-14(18)7-5-12/h4-7,13,25H,3,8-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyLSSUKHMMJHMMLS-DYVFJYSZSA-N
XLogP1.49
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone (CID 133117520) is 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone is CC[C@@H]1CN(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)CC[C@]1(C)O.
What is the InChIKey of 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is LSSUKHMMJHMMLS-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-3-13-10-22(9-8-17(13,2)25)15(24)11-23-20-16(19-21-23)12-4-6-14(18)7-5-12/h4-7,13,25H,3,8-11H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 347.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 133117520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).