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

C26H30ClFN4O — CID 46902723

IUPAC(2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol
SMILESO[C@H]1C[C@H](c2ccc(Cl)cc2)N(CC2CCCCC2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C26H30ClFN4O/c27-21-10-6-20(7-11-21)24-14-26(33)25(17-31(24)15-18-4-2-1-3-5-18)32-16-23(29-30-32)19-8-12-22(28)13-9-19/h6-13,16,18,24-26,33H,1-5,14-15,17H2/t24-,25+,26+/m1/s1
InChIKeyKKKXXVJMNRLBKF-ZNZIZOMTSA-N
MW469.00 g/mol
LogP5.67
Rot. Bonds5

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

(2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol (PubChem CID 46902723) has the molecular formula C26H30ClFN4O and a molecular weight of 469.00 g/mol. Its IUPAC name is (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol
PubChem CID46902723
Molecular FormulaC26H30ClFN4O
Molecular Weight469.00 g/mol
Exact Mass468.21
IUPAC Name(2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol
SMILESO[C@H]1C[C@H](c2ccc(Cl)cc2)N(CC2CCCCC2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C26H30ClFN4O/c27-21-10-6-20(7-11-21)24-14-26(33)25(17-31(24)15-18-4-2-1-3-5-18)32-16-23(29-30-32)19-8-12-22(28)13-9-19/h6-13,16,18,24-26,33H,1-5,14-15,17H2/t24-,25+,26+/m1/s1
InChIKeyKKKXXVJMNRLBKF-ZNZIZOMTSA-N
XLogP5.67
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol?
The IUPAC name of (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol (CID 46902723) is (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol is O[C@H]1C[C@H](c2ccc(Cl)cc2)N(CC2CCCCC2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol?
The InChIKey is KKKXXVJMNRLBKF-ZNZIZOMTSA-N. The full InChI is InChI=1S/C26H30ClFN4O/c27-21-10-6-20(7-11-21)24-14-26(33)25(17-31(24)15-18-4-2-1-3-5-18)32-16-23(29-30-32)19-8-12-22(28)13-9-19/h6-13,16,18,24-26,33H,1-5,14-15,17H2/t24-,25+,26+/m1/s1.
What are the key properties of (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol?
(2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol has a molecular weight of 469.00 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-(4-chlorophenyl)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]piperidin-4-ol is sourced from PubChem (CID 46902723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).