(2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C18H20F3N3O2 — CID 168826832

IUPAC(2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOc1ccc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C18H20F3N3O2/c1-11-9-17(25,12-3-5-13(6-4-12)18(19,20)21)10-15(22-11)14-7-8-16(26-2)24-23-14/h3-8,11,15,22,25H,9-10H2,1-2H3/t11-,15-,17?/m0/s1
InChIKeyBWRNBUCXKORMNQ-GXOJGJIOSA-N
MW367.37 g/mol
LogP3.20
Rot. Bonds3

About (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826832) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826832
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name(2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCOc1ccc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1
InChIInChI=1S/C18H20F3N3O2/c1-11-9-17(25,12-3-5-13(6-4-12)18(19,20)21)10-15(22-11)14-7-8-16(26-2)24-23-14/h3-8,11,15,22,25H,9-10H2,1-2H3/t11-,15-,17?/m0/s1
InChIKeyBWRNBUCXKORMNQ-GXOJGJIOSA-N
XLogP3.20
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826832) is (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is COc1ccc([C@@H]2CC(O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)nn1.
What is the InChIKey of (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is BWRNBUCXKORMNQ-GXOJGJIOSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-11-9-17(25,12-3-5-13(6-4-12)18(19,20)21)10-15(22-11)14-7-8-16(26-2)24-23-14/h3-8,11,15,22,25H,9-10H2,1-2H3/t11-,15-,17?/m0/s1.
What are the key properties of (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 367.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(6-methoxypyridazin-3-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).