(2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol

C22H28FNO2 — CID 165010571

IUPAC(2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
SMILES[2H]C([2H])(c1ccc(F)cc1)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C([2H])(C(O)c2cccc(C)c2OC)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H28FNO2/c1-16-4-3-5-20(22(16)26-2)21(25)18-11-14-24(15-12-18)13-10-17-6-8-19(23)9-7-17/h3-9,18,21,25H,10-15H2,1-2H3/i10D2,11D2,12D2,13D2,14D2,15D2,18D
InChIKeyPKPHMNYZEJYJGG-GKHSLINVSA-N
MW370.55 g/mol
LogP4.13
Rot. Bonds6

About (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol

(2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol (PubChem CID 165010571) has the molecular formula C22H28FNO2 and a molecular weight of 370.55 g/mol. Its IUPAC name is (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name(2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
PubChem CID165010571
Molecular FormulaC22H28FNO2
Molecular Weight370.55 g/mol
Exact Mass370.29
IUPAC Name(2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
SMILES[2H]C([2H])(c1ccc(F)cc1)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C([2H])(C(O)c2cccc(C)c2OC)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H28FNO2/c1-16-4-3-5-20(22(16)26-2)21(25)18-11-14-24(15-12-18)13-10-17-6-8-19(23)9-7-17/h3-9,18,21,25H,10-15H2,1-2H3/i10D2,11D2,12D2,13D2,14D2,15D2,18D
InChIKeyPKPHMNYZEJYJGG-GKHSLINVSA-N
XLogP4.13
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol?
The IUPAC name of (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol (CID 165010571) is (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol?
The canonical SMILES for (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol is [2H]C([2H])(c1ccc(F)cc1)C([2H])([2H])N1C([2H])([2H])C([2H])([2H])C([2H])(C(O)c2cccc(C)c2OC)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol?
The InChIKey is PKPHMNYZEJYJGG-GKHSLINVSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-16-4-3-5-20(22(16)26-2)21(25)18-11-14-24(15-12-18)13-10-17-6-8-19(23)9-7-17/h3-9,18,21,25H,10-15H2,1-2H3/i10D2,11D2,12D2,13D2,14D2,15D2,18D.
What are the key properties of (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol?
(2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol has a molecular weight of 370.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-methylphenyl)-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 165010571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).