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

C27H33FN4O — CID 46902714

IUPAC(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol
SMILESCc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2CC2CCCCC2)cc1
InChIInChI=1S/C27H33FN4O/c1-19-7-9-22(10-8-19)25-15-27(33)26(18-31(25)16-20-5-3-2-4-6-20)32-17-24(29-30-32)21-11-13-23(28)14-12-21/h7-14,17,20,25-27,33H,2-6,15-16,18H2,1H3/t25-,26+,27+/m1/s1
InChIKeyUTYLZLRTMAUBIK-PVHODMMVSA-N
MW448.59 g/mol
LogP5.32
Rot. Bonds5

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

(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol (PubChem CID 46902714) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol
PubChem CID46902714
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC Name(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol
SMILESCc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2CC2CCCCC2)cc1
InChIInChI=1S/C27H33FN4O/c1-19-7-9-22(10-8-19)25-15-27(33)26(18-31(25)16-20-5-3-2-4-6-20)32-17-24(29-30-32)21-11-13-23(28)14-12-21/h7-14,17,20,25-27,33H,2-6,15-16,18H2,1H3/t25-,26+,27+/m1/s1
InChIKeyUTYLZLRTMAUBIK-PVHODMMVSA-N
XLogP5.32
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.32
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-(4-methylphenyl)piperidin-4-ol?
The IUPAC name of (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol (CID 46902714) is (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol.
What is the SMILES notation for (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol?
The canonical SMILES for (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol is Cc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(-c4ccc(F)cc4)nn3)CN2CC2CCCCC2)cc1.
What is the InChIKey of (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol?
The InChIKey is UTYLZLRTMAUBIK-PVHODMMVSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-19-7-9-22(10-8-19)25-15-27(33)26(18-31(25)16-20-5-3-2-4-6-20)32-17-24(29-30-32)21-11-13-23(28)14-12-21/h7-14,17,20,25-27,33H,2-6,15-16,18H2,1H3/t25-,26+,27+/m1/s1.
What are the key properties of (2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol?
(2R,4S,5S)-1-(cyclohexylmethyl)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-(4-methylphenyl)piperidin-4-ol has a molecular weight of 448.59 g/mol, XLogP of 5.32, 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-(4-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 46902714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).