(3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol

C30H33F2NO4 — CID 155172652

About (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol

(3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol (PubChem CID 155172652) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

• Compound Name: (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol
• PubChem CID: 155172652
• Molecular Formula: C30H33F2NO4
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.24
• IUPAC Name: (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol
• SMILES: COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4OC[C@H]3c3ccc(F)c(C)c3)cc2F)CC1
• InChI: InChI=1S/C30H33F2NO4/c1-18-14-20(4-8-25(18)31)24-17-37-28-16-22(34)6-7-23(28)29(24)21-5-9-27(26(32)15-21)33-12-10-19(11-13-33)30(35-2)36-3/h4-9,14-16,19,24,29-30,34H,10-13,17H2,1-3H3/t24-,29-/m0/s1
• InChIKey: VMTFSKABYYBNKW-OUTSHDOLSA-N
• XLogP: 6.12
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol?

The IUPAC name of (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol (CID 155172652) is (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol.

What is the SMILES notation for (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol?

The canonical SMILES for (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol is COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4OC[C@H]3c3ccc(F)c(C)c3)cc2F)CC1.

What is the InChIKey of (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol?

The InChIKey is VMTFSKABYYBNKW-OUTSHDOLSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-18-14-20(4-8-25(18)31)24-17-37-28-16-22(34)6-7-23(28)29(24)21-5-9-27(26(32)15-21)33-12-10-19(11-13-33)30(35-2)36-3/h4-9,14-16,19,24,29-30,34H,10-13,17H2,1-3H3/t24-,29-/m0/s1.

What are the key properties of (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol?

(3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 509.59 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 155172652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).