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

C25H31FN4O — CID 46902571

IUPAC(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
SMILESCCCCCCN1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H31FN4O/c1-2-3-4-8-15-29-18-25(31)24(16-23(29)20-9-6-5-7-10-20)30-17-22(27-28-30)19-11-13-21(26)14-12-19/h5-7,9-14,17,23-25,31H,2-4,8,15-16,18H2,1H3/t23-,24+,25+/m1/s1
InChIKeyGMPZFDPIEMHNIC-DSITVLBTSA-N
MW422.55 g/mol
LogP5.01
Rot. Bonds8

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

(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol (PubChem CID 46902571) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
PubChem CID46902571
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
SMILESCCCCCCN1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H31FN4O/c1-2-3-4-8-15-29-18-25(31)24(16-23(29)20-9-6-5-7-10-20)30-17-22(27-28-30)19-11-13-21(26)14-12-19/h5-7,9-14,17,23-25,31H,2-4,8,15-16,18H2,1H3/t23-,24+,25+/m1/s1
InChIKeyGMPZFDPIEMHNIC-DSITVLBTSA-N
XLogP5.01
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.01
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 (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol?
The IUPAC name of (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol (CID 46902571) is (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol is CCCCCCN1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol?
The InChIKey is GMPZFDPIEMHNIC-DSITVLBTSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-2-3-4-8-15-29-18-25(31)24(16-23(29)20-9-6-5-7-10-20)30-17-22(27-28-30)19-11-13-21(26)14-12-19/h5-7,9-14,17,23-25,31H,2-4,8,15-16,18H2,1H3/t23-,24+,25+/m1/s1.
What are the key properties of (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol?
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol has a molecular weight of 422.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol is sourced from PubChem (CID 46902571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).