(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol

C17H19F5N4O — CID 168826666

IUPAC(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2ccc(C(F)(F)C(F)(F)F)cc2)C[C@@H](c2cn(C)nn2)N1
InChIInChI=1S/C17H19F5N4O/c1-10-7-15(27,8-13(23-10)14-9-26(2)25-24-14)11-3-5-12(6-4-11)16(18,19)17(20,21)22/h3-6,9-10,13,23,27H,7-8H2,1-2H3/t10-,13-,15-/m0/s1
InChIKeyJOTAYSIWEUTTQM-XEGUGMAKSA-N
MW390.36 g/mol
LogP3.17
Rot. Bonds3

About (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol

(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol (PubChem CID 168826666) has the molecular formula C17H19F5N4O and a molecular weight of 390.36 g/mol. Its IUPAC name is (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol
PubChem CID168826666
Molecular FormulaC17H19F5N4O
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2ccc(C(F)(F)C(F)(F)F)cc2)C[C@@H](c2cn(C)nn2)N1
InChIInChI=1S/C17H19F5N4O/c1-10-7-15(27,8-13(23-10)14-9-26(2)25-24-14)11-3-5-12(6-4-11)16(18,19)17(20,21)22/h3-6,9-10,13,23,27H,7-8H2,1-2H3/t10-,13-,15-/m0/s1
InChIKeyJOTAYSIWEUTTQM-XEGUGMAKSA-N
XLogP3.17
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol (CID 168826666) is (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol is C[C@H]1C[C@@](O)(c2ccc(C(F)(F)C(F)(F)F)cc2)C[C@@H](c2cn(C)nn2)N1.
What is the InChIKey of (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol?
The InChIKey is JOTAYSIWEUTTQM-XEGUGMAKSA-N. The full InChI is InChI=1S/C17H19F5N4O/c1-10-7-15(27,8-13(23-10)14-9-26(2)25-24-14)11-3-5-12(6-4-11)16(18,19)17(20,21)22/h3-6,9-10,13,23,27H,7-8H2,1-2H3/t10-,13-,15-/m0/s1.
What are the key properties of (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol?
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol has a molecular weight of 390.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).