(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol

C24H34N4O — CID 46902583

IUPAC(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol
SMILESCc1ccc([C@H]2C[C@H](n3cc(C4CC4)nn3)[C@@H](O)CN2CC2CCCCC2)cc1
InChIInChI=1S/C24H34N4O/c1-17-7-9-20(10-8-17)22-13-23(28-15-21(25-26-28)19-11-12-19)24(29)16-27(22)14-18-5-3-2-4-6-18/h7-10,15,18-19,22-24,29H,2-6,11-14,16H2,1H3/t22-,23+,24+/m1/s1
InChIKeyXPINCFKWHIFHMC-SGNDLWITSA-N
MW394.56 g/mol
LogP4.39
Rot. Bonds5

About (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol

(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol (PubChem CID 46902583) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol
PubChem CID46902583
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol
SMILESCc1ccc([C@H]2C[C@H](n3cc(C4CC4)nn3)[C@@H](O)CN2CC2CCCCC2)cc1
InChIInChI=1S/C24H34N4O/c1-17-7-9-20(10-8-17)22-13-23(28-15-21(25-26-28)19-11-12-19)24(29)16-27(22)14-18-5-3-2-4-6-18/h7-10,15,18-19,22-24,29H,2-6,11-14,16H2,1H3/t22-,23+,24+/m1/s1
InChIKeyXPINCFKWHIFHMC-SGNDLWITSA-N
XLogP4.39
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol?
The IUPAC name of (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol (CID 46902583) is (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol is Cc1ccc([C@H]2C[C@H](n3cc(C4CC4)nn3)[C@@H](O)CN2CC2CCCCC2)cc1.
What is the InChIKey of (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol?
The InChIKey is XPINCFKWHIFHMC-SGNDLWITSA-N. The full InChI is InChI=1S/C24H34N4O/c1-17-7-9-20(10-8-17)22-13-23(28-15-21(25-26-28)19-11-12-19)24(29)16-27(22)14-18-5-3-2-4-6-18/h7-10,15,18-19,22-24,29H,2-6,11-14,16H2,1H3/t22-,23+,24+/m1/s1.
What are the key properties of (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol?
(3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol has a molecular weight of 394.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)piperidin-3-ol is sourced from PubChem (CID 46902583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).