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

C27H33FN4O2 — CID 46902532

IUPAC(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol
SMILESCOc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2CC2CCCCC2)cc1
InChIInChI=1S/C27H33FN4O2/c1-34-23-13-9-21(10-14-23)25-15-26(27(33)18-31(25)16-19-5-3-2-4-6-19)32-17-24(29-30-32)20-7-11-22(28)12-8-20/h7-14,17,19,25-27,33H,2-6,15-16,18H2,1H3/t25-,26-,27-/m1/s1
InChIKeyBTHZXHRMADNCLR-ZONZVBGPSA-N
MW464.59 g/mol
LogP5.02
Rot. Bonds6

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

(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol (PubChem CID 46902532) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol
PubChem CID46902532
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol
SMILESCOc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2CC2CCCCC2)cc1
InChIInChI=1S/C27H33FN4O2/c1-34-23-13-9-21(10-14-23)25-15-26(27(33)18-31(25)16-19-5-3-2-4-6-19)32-17-24(29-30-32)20-7-11-22(28)12-8-20/h7-14,17,19,25-27,33H,2-6,15-16,18H2,1H3/t25-,26-,27-/m1/s1
InChIKeyBTHZXHRMADNCLR-ZONZVBGPSA-N
XLogP5.02
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol?
The IUPAC name of (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol (CID 46902532) is (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol?
The canonical SMILES for (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol is COc1ccc([C@H]2C[C@@H](n3cc(-c4ccc(F)cc4)nn3)[C@H](O)CN2CC2CCCCC2)cc1.
What is the InChIKey of (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol?
The InChIKey is BTHZXHRMADNCLR-ZONZVBGPSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-34-23-13-9-21(10-14-23)25-15-26(27(33)18-31(25)16-19-5-3-2-4-6-19)32-17-24(29-30-32)20-7-11-22(28)12-8-20/h7-14,17,19,25-27,33H,2-6,15-16,18H2,1H3/t25-,26-,27-/m1/s1.
What are the key properties of (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol?
(3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol has a molecular weight of 464.59 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-1-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 46902532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).