(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol

C31H35F2NO3 — CID 170706730

About (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol

(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol (PubChem CID 170706730) has the molecular formula C31H35F2NO3 and a molecular weight of 507.62 g/mol. Its IUPAC name is (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol
• PubChem CID: 170706730
• Molecular Formula: C31H35F2NO3
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.26
• IUPAC Name: (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol
• SMILES: COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4C(F)(F)C[C@H]3c3ccc(C)cc3)cc2)CC1
• InChI: InChI=1S/C31H35F2NO3/c1-20-4-6-21(7-5-20)27-19-31(32,33)28-18-25(35)12-13-26(28)29(27)22-8-10-24(11-9-22)34-16-14-23(15-17-34)30(36-2)37-3/h4-13,18,23,27,29-30,35H,14-17,19H2,1-3H3/t27-,29-/m0/s1
• InChIKey: ARXUBVKDIJTFSC-YTMVLYRLSA-N
• XLogP: 6.95
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	6.95
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 (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol?

The IUPAC name of (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol (CID 170706730) is (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol.

What is the SMILES notation for (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol?

The canonical SMILES for (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol is COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4C(F)(F)C[C@H]3c3ccc(C)cc3)cc2)CC1.

What is the InChIKey of (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol?

The InChIKey is ARXUBVKDIJTFSC-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H35F2NO3/c1-20-4-6-21(7-5-20)27-19-31(32,33)28-18-25(35)12-13-26(28)29(27)22-8-10-24(11-9-22)34-16-14-23(15-17-34)30(36-2)37-3/h4-13,18,23,27,29-30,35H,14-17,19H2,1-3H3/t27-,29-/m0/s1.

What are the key properties of (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol?

(5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol has a molecular weight of 507.62 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,8-difluoro-6-(4-methylphenyl)-6,7-dihydro-5H-naphthalen-2-ol is sourced from PubChem (CID 170706730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).