(1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

C23H23F6N3O — CID 169488520

About (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol

(1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (PubChem CID 169488520) has the molecular formula C23H23F6N3O and a molecular weight of 471.45 g/mol. Its IUPAC name is (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

Molecular Properties

• Compound Name: (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
• PubChem CID: 169488520
• Molecular Formula: C23H23F6N3O
• Molecular Weight: 471.45 g/mol
• Exact Mass: 471.17
• IUPAC Name: (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol
• SMILES: O[C@@H](CNCCNCC1=CCC=C1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C23H23F6N3O/c24-22(25,26)18-7-5-16(6-8-18)19-11-17(12-21(32-19)23(27,28)29)20(33)14-31-10-9-30-13-15-3-1-2-4-15/h1,3-8,11-12,20,30-31,33H,2,9-10,13-14H2/t20-/m0/s1
• InChIKey: WLQOMJCKXQCJOB-FQEVSTJZSA-N
• XLogP: 4.89
• TPSA: 57.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.45
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?

The IUPAC name of (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol (CID 169488520) is (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol.

What is the SMILES notation for (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?

The canonical SMILES for (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is O[C@@H](CNCCNCC1=CCC=C1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.

What is the InChIKey of (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?

The InChIKey is WLQOMJCKXQCJOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F6N3O/c24-22(25,26)18-7-5-16(6-8-18)19-11-17(12-21(32-19)23(27,28)29)20(33)14-31-10-9-30-13-15-3-1-2-4-15/h1,3-8,11-12,20,30-31,33H,2,9-10,13-14H2/t20-/m0/s1.

What are the key properties of (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol?

(1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol has a molecular weight of 471.45 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[2-(cyclopenta-1,4-dien-1-ylmethylamino)ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethanol is sourced from PubChem (CID 169488520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).