(5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol

About (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 170649217) has the molecular formula C28H38FNO3 and a molecular weight of 455.61 g/mol. Its IUPAC name is (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name	(5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID	170649217
Molecular Formula	C28H38FNO3
Molecular Weight	455.61 g/mol
Exact Mass	455.28
IUPAC Name	(5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILES	COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3CC(C)C)cc2F)CC1
InChI	InChI=1S/C28H38FNO3/c1-18(2)15-21-6-5-20-16-23(31)8-9-24(20)27(21)22-7-10-26(25(29)17-22)30-13-11-19(12-14-30)28(32-3)33-4/h7-10,16-19,21,27-28,31H,5-6,11-15H2,1-4H3/t21-,27-/m1/s1
InChIKey	JHHJJDHIWVQPRF-JIPXPUAJSA-N
XLogP	6.11
TPSA	41.93 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 170649217) is (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol is COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3CC(C)C)cc2F)CC1.

What is the InChIKey of (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is JHHJJDHIWVQPRF-JIPXPUAJSA-N. The full InChI is InChI=1S/C28H38FNO3/c1-18(2)15-21-6-5-20-16-23(31)8-9-24(20)27(21)22-7-10-26(25(29)17-22)30-13-11-19(12-14-30)28(32-3)33-4/h7-10,16-19,21,27-28,31H,5-6,11-15H2,1-4H3/t21-,27-/m1/s1.

What are the key properties of (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 455.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 170649217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).