(3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol

C15H20FN5O — CID 168801386

IUPAC(3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol
SMILESCN[C@@H]1CN(C)C[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C15H20FN5O/c1-17-13-7-20(2)9-14(15(13)22)21-8-12(18-19-21)10-4-3-5-11(16)6-10/h3-6,8,13-15,17,22H,7,9H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyXELGSHDBPJFZGB-ILXRZTDVSA-N
MW305.36 g/mol
LogP0.52
Rot. Bonds3

About (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol

(3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol (PubChem CID 168801386) has the molecular formula C15H20FN5O and a molecular weight of 305.36 g/mol. Its IUPAC name is (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol
PubChem CID168801386
Molecular FormulaC15H20FN5O
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name(3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol
SMILESCN[C@@H]1CN(C)C[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C15H20FN5O/c1-17-13-7-20(2)9-14(15(13)22)21-8-12(18-19-21)10-4-3-5-11(16)6-10/h3-6,8,13-15,17,22H,7,9H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyXELGSHDBPJFZGB-ILXRZTDVSA-N
XLogP0.52
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902512
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902515
(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902582
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-phenylpiperidin-3-ol
CID 46902506
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
CID 46902571
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902579
(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902601
(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902702
(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-1-hexyl-2-phenylpiperidin-4-ol
CID 46902703
(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol
CID 46902705
(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-(4-methylphenyl)piperidin-4-ol
CID 46902711
(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol
CID 46902714

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol?
The IUPAC name of (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol (CID 168801386) is (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol?
The canonical SMILES for (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol is CN[C@@H]1CN(C)C[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol?
The InChIKey is XELGSHDBPJFZGB-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H20FN5O/c1-17-13-7-20(2)9-14(15(13)22)21-8-12(18-19-21)10-4-3-5-11(16)6-10/h3-6,8,13-15,17,22H,7,9H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol?
(3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol has a molecular weight of 305.36 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-[4-(3-fluorophenyl)triazol-1-yl]-1-methyl-5-(methylamino)piperidin-4-ol is sourced from PubChem (CID 168801386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).