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

C30H34FNO3 — CID 175878046

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

(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 175878046) has the molecular formula C30H34FNO3 and a molecular weight of 475.60 g/mol. Its IUPAC name is (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 175878046
• Molecular Formula: C30H34FNO3
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.25
• IUPAC Name: (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccc(F)cc3)cc2)CC1
• InChI: InChI=1S/C30H34FNO3/c1-34-30(35-2)22-15-17-32(18-16-22)25-10-5-21(6-11-25)29-27(20-3-8-24(31)9-4-20)13-7-23-19-26(33)12-14-28(23)29/h3-6,8-12,14,19,22,27,29-30,33H,7,13,15-18H2,1-2H3/t27-,29+/m1/s1
• InChIKey: NMDHTLGJZJDAIA-PXJZQJOASA-N
• XLogP: 6.23
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 175878046) is (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

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

The canonical SMILES for (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccc(F)cc3)cc2)CC1.

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

The InChIKey is NMDHTLGJZJDAIA-PXJZQJOASA-N. The full InChI is InChI=1S/C30H34FNO3/c1-34-30(35-2)22-15-17-32(18-16-22)25-10-5-21(6-11-25)29-27(20-3-8-24(31)9-4-20)13-7-23-19-26(33)12-14-28(23)29/h3-6,8-12,14,19,22,27,29-30,33H,7,13,15-18H2,1-2H3/t27-,29+/m1/s1.

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

(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 475.60 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 175878046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).