(3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol

C24H22ClFN4OS — CID 46902518

IUPAC(3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccs2)[C@@H](c2ccc(Cl)cc2)C[C@H]1n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C24H22ClFN4OS/c25-18-7-3-17(4-8-18)22-12-23(24(31)15-29(22)13-20-2-1-11-32-20)30-14-21(27-28-30)16-5-9-19(26)10-6-16/h1-11,14,22-24,31H,12-13,15H2/t22-,23-,24-/m1/s1
InChIKeyGSSYPJCXCLPBAR-WXFUMESZSA-N
MW468.99 g/mol
LogP5.35
Rot. Bonds5

About (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol

(3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol (PubChem CID 46902518) has the molecular formula C24H22ClFN4OS and a molecular weight of 468.99 g/mol. Its IUPAC name is (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol
PubChem CID46902518
Molecular FormulaC24H22ClFN4OS
Molecular Weight468.99 g/mol
Exact Mass468.12
IUPAC Name(3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESO[C@@H]1CN(Cc2cccs2)[C@@H](c2ccc(Cl)cc2)C[C@H]1n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C24H22ClFN4OS/c25-18-7-3-17(4-8-18)22-12-23(24(31)15-29(22)13-20-2-1-11-32-20)30-14-21(27-28-30)16-5-9-19(26)10-6-16/h1-11,14,22-24,31H,12-13,15H2/t22-,23-,24-/m1/s1
InChIKeyGSSYPJCXCLPBAR-WXFUMESZSA-N
XLogP5.35
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902577
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903156
[(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903194
(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902510
(3R,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-3-ol
CID 46902523
[(2R,4S,5S)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46902551
(2R,4R,5R)-2-(4-chlorophenyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 46902613
[(2R,4R,5R)-2-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903065
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903149
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-phenyl-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902500
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-phenyl-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902568
(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902585

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The IUPAC name of (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol (CID 46902518) is (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol is O[C@@H]1CN(Cc2cccs2)[C@@H](c2ccc(Cl)cc2)C[C@H]1n1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The InChIKey is GSSYPJCXCLPBAR-WXFUMESZSA-N. The full InChI is InChI=1S/C24H22ClFN4OS/c25-18-7-3-17(4-8-18)22-12-23(24(31)15-29(22)13-20-2-1-11-32-20)30-14-21(27-28-30)16-5-9-19(26)10-6-16/h1-11,14,22-24,31H,12-13,15H2/t22-,23-,24-/m1/s1.
What are the key properties of (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol?
(3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol has a molecular weight of 468.99 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 46902518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).