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

C23H31ClN4O — CID 46902591

IUPAC(3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol
SMILESO[C@H]1CN(CC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C[C@@H]1n1cc(C2CC2)nn1
InChIInChI=1S/C23H31ClN4O/c24-19-10-8-18(9-11-19)21-12-22(28-14-20(25-26-28)17-6-7-17)23(29)15-27(21)13-16-4-2-1-3-5-16/h8-11,14,16-17,21-23,29H,1-7,12-13,15H2/t21-,22+,23+/m1/s1
InChIKeyFRBFSROABWDIGK-VJBWXMMDSA-N
MW414.98 g/mol
LogP4.74
Rot. Bonds5

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

(3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol (PubChem CID 46902591) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol
PubChem CID46902591
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name(3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol
SMILESO[C@H]1CN(CC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C[C@@H]1n1cc(C2CC2)nn1
InChIInChI=1S/C23H31ClN4O/c24-19-10-8-18(9-11-19)21-12-22(28-14-20(25-26-28)17-6-7-17)23(29)15-27(21)13-16-4-2-1-3-5-16/h8-11,14,16-17,21-23,29H,1-7,12-13,15H2/t21-,22+,23+/m1/s1
InChIKeyFRBFSROABWDIGK-VJBWXMMDSA-N
XLogP4.74
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol?
The IUPAC name of (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol (CID 46902591) is (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol is O[C@H]1CN(CC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C[C@@H]1n1cc(C2CC2)nn1.
What is the InChIKey of (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol?
The InChIKey is FRBFSROABWDIGK-VJBWXMMDSA-N. The full InChI is InChI=1S/C23H31ClN4O/c24-19-10-8-18(9-11-19)21-12-22(28-14-20(25-26-28)17-6-7-17)23(29)15-27(21)13-16-4-2-1-3-5-16/h8-11,14,16-17,21-23,29H,1-7,12-13,15H2/t21-,22+,23+/m1/s1.
What are the key properties of (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol?
(3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol has a molecular weight of 414.98 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol is sourced from PubChem (CID 46902591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).