(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol

C25H30ClFN4O — CID 46902616

IUPAC(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol
SMILESCCCCCCN1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN4O/c1-2-3-4-5-14-30-17-24(25(32)15-23(30)19-6-10-20(26)11-7-19)31-16-22(28-29-31)18-8-12-21(27)13-9-18/h6-13,16,23-25,32H,2-5,14-15,17H2,1H3/t23-,24-,25-/m1/s1
InChIKeyWBLVXZIADXZEIW-UBFVSLLYSA-N
MW456.99 g/mol
LogP5.67
Rot. Bonds8

About (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol

(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol (PubChem CID 46902616) has the molecular formula C25H30ClFN4O and a molecular weight of 456.99 g/mol. Its IUPAC name is (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol
PubChem CID46902616
Molecular FormulaC25H30ClFN4O
Molecular Weight456.99 g/mol
Exact Mass456.21
IUPAC Name(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol
SMILESCCCCCCN1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN4O/c1-2-3-4-5-14-30-17-24(25(32)15-23(30)19-6-10-20(26)11-7-19)31-16-22(28-29-31)18-8-12-21(27)13-9-18/h6-13,16,23-25,32H,2-5,14-15,17H2,1H3/t23-,24-,25-/m1/s1
InChIKeyWBLVXZIADXZEIW-UBFVSLLYSA-N
XLogP5.67
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol?
The IUPAC name of (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol (CID 46902616) is (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol.
What is the SMILES notation for (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol?
The canonical SMILES for (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol is CCCCCCN1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol?
The InChIKey is WBLVXZIADXZEIW-UBFVSLLYSA-N. The full InChI is InChI=1S/C25H30ClFN4O/c1-2-3-4-5-14-30-17-24(25(32)15-23(30)19-6-10-20(26)11-7-19)31-16-22(28-29-31)18-8-12-21(27)13-9-18/h6-13,16,23-25,32H,2-5,14-15,17H2,1H3/t23-,24-,25-/m1/s1.
What are the key properties of (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol?
(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol has a molecular weight of 456.99 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-4-ol is sourced from PubChem (CID 46902616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).