(3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol

C22H24FN3O — CID 50961344

IUPAC(3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2Cn2cccn2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O/c23-20-8-6-17(7-9-20)21-10-13-25(16-22(21)27)14-18-4-1-2-5-19(18)15-26-12-3-11-24-26/h1-9,11-12,21-22,27H,10,13-16H2/t21-,22+/m0/s1
InChIKeyXXAKSPGOMSVMMS-FCHUYYIVSA-N
MW365.45 g/mol
LogP3.42
Rot. Bonds5

About (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol

(3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol (PubChem CID 50961344) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol
PubChem CID50961344
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2Cn2cccn2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O/c23-20-8-6-17(7-9-20)21-10-13-25(16-22(21)27)14-18-4-1-2-5-19(18)15-26-12-3-11-24-26/h1-9,11-12,21-22,27H,10,13-16H2/t21-,22+/m0/s1
InChIKeyXXAKSPGOMSVMMS-FCHUYYIVSA-N
XLogP3.42
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol (CID 50961344) is (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol is O[C@@H]1CN(Cc2ccccc2Cn2cccn2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
The InChIKey is XXAKSPGOMSVMMS-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-20-8-6-17(7-9-20)21-10-13-25(16-22(21)27)14-18-4-1-2-5-19(18)15-26-12-3-11-24-26/h1-9,11-12,21-22,27H,10,13-16H2/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol?
(3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol has a molecular weight of 365.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-fluorophenyl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 50961344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).