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

C26H31FN4O — CID 46902705

IUPAC(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol
SMILESO[C@H]1C[C@H](c2ccccc2)N(CC2CCCCC2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C26H31FN4O/c27-22-13-11-20(12-14-22)23-17-31(29-28-23)25-18-30(16-19-7-3-1-4-8-19)24(15-26(25)32)21-9-5-2-6-10-21/h2,5-6,9-14,17,19,24-26,32H,1,3-4,7-8,15-16,18H2/t24-,25+,26+/m1/s1
InChIKeyUSGPYAHFKCNNKD-ZNZIZOMTSA-N
MW434.56 g/mol
LogP5.01
Rot. Bonds5

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

(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol (PubChem CID 46902705) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol
PubChem CID46902705
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol
SMILESO[C@H]1C[C@H](c2ccccc2)N(CC2CCCCC2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C26H31FN4O/c27-22-13-11-20(12-14-22)23-17-31(29-28-23)25-18-30(16-19-7-3-1-4-8-19)24(15-26(25)32)21-9-5-2-6-10-21/h2,5-6,9-14,17,19,24-26,32H,1,3-4,7-8,15-16,18H2/t24-,25+,26+/m1/s1
InChIKeyUSGPYAHFKCNNKD-ZNZIZOMTSA-N
XLogP5.01
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol?
The IUPAC name of (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol (CID 46902705) is (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol is O[C@H]1C[C@H](c2ccccc2)N(CC2CCCCC2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1.
What is the InChIKey of (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol?
The InChIKey is USGPYAHFKCNNKD-ZNZIZOMTSA-N. The full InChI is InChI=1S/C26H31FN4O/c27-22-13-11-20(12-14-22)23-17-31(29-28-23)25-18-30(16-19-7-3-1-4-8-19)24(15-26(25)32)21-9-5-2-6-10-21/h2,5-6,9-14,17,19,24-26,32H,1,3-4,7-8,15-16,18H2/t24-,25+,26+/m1/s1.
What are the key properties of (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol?
(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol has a molecular weight of 434.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-phenylpiperidin-4-ol is sourced from PubChem (CID 46902705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).