(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol

C27H33FN4O — CID 46902582

IUPAC(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
SMILESCc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2CC2CCCCC2)cc1
InChIInChI=1S/C27H33FN4O/c1-19-7-9-22(10-8-19)25-15-26(27(33)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
InChIKeyOIGNBZIMZUYPRD-PVHODMMVSA-N
MW448.59 g/mol
LogP5.32
Rot. Bonds5

About (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol

(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol (PubChem CID 46902582) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
PubChem CID46902582
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC Name(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol
SMILESCc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2CC2CCCCC2)cc1
InChIInChI=1S/C27H33FN4O/c1-19-7-9-22(10-8-19)25-15-26(27(33)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
InChIKeyOIGNBZIMZUYPRD-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 (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol?
The IUPAC name of (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol (CID 46902582) is (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol is Cc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2CC2CCCCC2)cc1.
What is the InChIKey of (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol?
The InChIKey is OIGNBZIMZUYPRD-PVHODMMVSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-19-7-9-22(10-8-19)25-15-26(27(33)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 (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol?
(3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-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 (3S,4S,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methylphenyl)piperidin-3-ol is sourced from PubChem (CID 46902582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).