(3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane

C42H53F3N4O5 — CID 177015714

About (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane

(3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane (PubChem CID 177015714) has the molecular formula C42H53F3N4O5 and a molecular weight of 750.90 g/mol. Its IUPAC name is (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane.

Molecular Properties

• Compound Name: (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane
• PubChem CID: 177015714
• Molecular Formula: C42H53F3N4O5
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.40
• IUPAC Name: (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane
• SMILES: CC.Cc1cc(CCN)ccc1Oc1ccc(OCCCCN2CCN(c3ccc([C@@H]4OC[C@H](O)C[C@H]4Oc4cccc(C(F)(F)F)n4)cc3)CC2)cc1
• InChI: InChI=1S/C40H47F3N4O5.C2H6/c1-28-25-29(17-18-44)7-16-35(28)51-34-14-12-33(13-15-34)49-24-3-2-19-46-20-22-47(23-21-46)31-10-8-30(9-11-31)39-36(26-32(48)27-50-39)52-38-6-4-5-37(45-38)40(41,42)43;1-2/h4-16,25,32,36,39,48H,2-3,17-24,26-27,44H2,1H3;1-2H3/t32-,36-,39+;/m1./s1
• InChIKey: YHBXWAYBWXSXBX-CNAVNXRWSA-N
• XLogP: 7.98
• TPSA: 102.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane?

The IUPAC name of (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane (CID 177015714) is (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane.

What is the SMILES notation for (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane?

The canonical SMILES for (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane is CC.Cc1cc(CCN)ccc1Oc1ccc(OCCCCN2CCN(c3ccc([C@@H]4OC[C@H](O)C[C@H]4Oc4cccc(C(F)(F)F)n4)cc3)CC2)cc1.

What is the InChIKey of (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane?

The InChIKey is YHBXWAYBWXSXBX-CNAVNXRWSA-N. The full InChI is InChI=1S/C40H47F3N4O5.C2H6/c1-28-25-29(17-18-44)7-16-35(28)51-34-14-12-33(13-15-34)49-24-3-2-19-46-20-22-47(23-21-46)31-10-8-30(9-11-31)39-36(26-32(48)27-50-39)52-38-6-4-5-37(45-38)40(41,42)43;1-2/h4-16,25,32,36,39,48H,2-3,17-24,26-27,44H2,1H3;1-2H3/t32-,36-,39+;/m1./s1.

What are the key properties of (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane?

(3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane has a molecular weight of 750.90 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-6-[4-[4-[4-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]butyl]piperazin-1-yl]phenyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-3-ol;ethane is sourced from PubChem (CID 177015714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).