(3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol

C25H30ClFN4O — CID 46902587

IUPAC(3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol
SMILESCCCCCCN1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN4O/c1-2-3-4-5-14-30-17-25(32)24(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
InChIKeyJMBVRGIQEFMQAV-DSITVLBTSA-N
MW456.99 g/mol
LogP5.67
Rot. Bonds8

About (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol

(3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol (PubChem CID 46902587) has the molecular formula C25H30ClFN4O and a molecular weight of 456.99 g/mol. Its IUPAC name is (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol
PubChem CID46902587
Molecular FormulaC25H30ClFN4O
Molecular Weight456.99 g/mol
Exact Mass456.21
IUPAC Name(3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol
SMILESCCCCCCN1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClFN4O/c1-2-3-4-5-14-30-17-25(32)24(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
InChIKeyJMBVRGIQEFMQAV-DSITVLBTSA-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'}

Analyze (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-phenylpiperidin-3-ol
CID 46902507
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902512
1-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46903058
1-[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]hexan-1-one
CID 46903166
US11267811, Example 7
CID 138516471
US20230295182, Example 1.18
CID 163238359
US20230295182, Example 1.22
CID 163238412
US20230295182, Example 1.37
CID 163238455
US20230295182, Example 1.12
CID 169429017
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902515
(3R,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-3-ol
CID 46902523
(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
CID 46902582

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol?
The IUPAC name of (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol (CID 46902587) is (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol is CCCCCCN1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol?
The InChIKey is JMBVRGIQEFMQAV-DSITVLBTSA-N. The full InChI is InChI=1S/C25H30ClFN4O/c1-2-3-4-5-14-30-17-25(32)24(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 (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol?
(3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-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 (3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol is sourced from PubChem (CID 46902587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).