(1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol

C24H27F6N3O — CID 142577501

About (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol

(1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (PubChem CID 142577501) has the molecular formula C24H27F6N3O and a molecular weight of 487.49 g/mol. Its IUPAC name is (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
• PubChem CID: 142577501
• Molecular Formula: C24H27F6N3O
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.21
• IUPAC Name: (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
• SMILES: CC1(CNCCNC[C@@H](O)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)CC=CC1
• InChI: InChI=1S/C24H27F6N3O/c1-22(10-2-3-11-22)15-32-13-12-31-14-20(34)18-8-9-19(33-21(18)24(28,29)30)16-4-6-17(7-5-16)23(25,26)27/h2-9,20,31-32,34H,10-15H2,1H3/t20-/m1/s1
• InChIKey: NZBQXVYMYQVKEM-HXUWFJFHSA-N
• XLogP: 5.36
• TPSA: 57.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?

The IUPAC name of (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (CID 142577501) is (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.

What is the SMILES notation for (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?

The canonical SMILES for (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is CC1(CNCCNC[C@@H](O)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)CC=CC1.

What is the InChIKey of (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?

The InChIKey is NZBQXVYMYQVKEM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27F6N3O/c1-22(10-2-3-11-22)15-32-13-12-31-14-20(34)18-8-9-19(33-21(18)24(28,29)30)16-4-6-17(7-5-16)23(25,26)27/h2-9,20,31-32,34H,10-15H2,1H3/t20-/m1/s1.

What are the key properties of (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?

(1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol has a molecular weight of 487.49 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[2-[(1-methylcyclopent-3-en-1-yl)methylamino]ethylamino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is sourced from PubChem (CID 142577501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).