(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

C₂₈H₂₅F₆N₅O — CID 142577510

About (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (PubChem CID 142577510) has the molecular formula C₂₈H₂₅F₆N₅O and a molecular weight of 561.53 g/mol. Its IUPAC name is (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

Molecular Properties

• Compound Name: (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
• PubChem CID: 142577510
• Molecular Formula: C₂₈H₂₅F₆N₅O
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.20
• IUPAC Name: (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
• SMILES: O[C@H](CNCCNC(c1ccccn1)c1ccccn1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C28H25F6N5O/c29-27(30,31)20-9-7-18(8-10-20)23-15-19(16-25(39-23)28(32,33)34)24(40)17-35-13-14-38-26(21-5-1-3-11-36-21)22-6-2-4-12-37-22/h1-12,15-16,24,26,35,38,40H,13-14,17H2/t24-/m1/s1
• InChIKey: AMQUZNYOTCDMEW-XMMPIXPASA-N
• XLogP: 5.58
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?

The IUPAC name of (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (CID 142577510) is (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

What is the SMILES notation for (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?

The canonical SMILES for (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is O[C@H](CNCCNC(c1ccccn1)c1ccccn1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.

What is the InChIKey of (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?

The InChIKey is AMQUZNYOTCDMEW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25F6N5O/c29-27(30,31)20-9-7-18(8-10-20)23-15-19(16-25(39-23)28(32,33)34)24(40)17-35-13-14-38-26(21-5-1-3-11-36-21)22-6-2-4-12-37-22/h1-12,15-16,24,26,35,38,40H,13-14,17H2/t24-/m1/s1.

What are the key properties of (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?

(1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol has a molecular weight of 561.53 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[2-(dipyridin-2-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 142577510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142577510 — identifiers, structure, computed properties (public domain)

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