(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol

C₃₅H₃₆F₆N₄O — CID 155092132

About (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol

(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (PubChem CID 155092132) has the molecular formula C₃₅H₃₆F₆N₄O and a molecular weight of 642.69 g/mol. Its IUPAC name is (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
• PubChem CID: 155092132
• Molecular Formula: C₃₅H₃₆F₆N₄O
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.28
• IUPAC Name: (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
• SMILES: OC[C@H](NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
• InChI: InChI=1S/C35H36F6N4O/c36-34(37,38)28-14-12-25(13-15-28)30-17-16-29(33(43-30)35(39,40)41)31(24-46)42-18-7-19-44-20-22-45(23-21-44)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-17,31-32,42,46H,7,18-24H2/t31-/m0/s1
• InChIKey: KZQUSUHQXNZNDQ-HKBQPEDESA-N
• XLogP: 7.21
• TPSA: 51.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?

The IUPAC name of (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (CID 155092132) is (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.

What is the SMILES notation for (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?

The canonical SMILES for (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is OC[C@H](NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.

What is the InChIKey of (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?

The InChIKey is KZQUSUHQXNZNDQ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H36F6N4O/c36-34(37,38)28-14-12-25(13-15-28)30-17-16-29(33(43-30)35(39,40)41)31(24-46)42-18-7-19-44-20-22-45(23-21-44)32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-17,31-32,42,46H,7,18-24H2/t31-/m0/s1.

What are the key properties of (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?

(2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol has a molecular weight of 642.69 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(4-benzhydrylpiperazin-1-yl)propylamino]-2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is sourced from PubChem (CID 155092132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155092132 — identifiers, structure, computed properties (public domain)

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