1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol

C33H44F2N2O — CID 90669350

IUPAC1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H44F2N2O/c1-3-5-7-9-11-21-37(22-12-10-8-6-4-2)25-33(38)28-23-31(26-13-17-29(34)18-14-26)36-32(24-28)27-15-19-30(35)20-16-27/h13-20,23-24,33,38H,3-12,21-22,25H2,1-2H3
InChIKeyIGGRUTYURDGGOQ-UHFFFAOYSA-N
MW522.72 g/mol
LogP8.97
Rot. Bonds17

About 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol

1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol (PubChem CID 90669350) has the molecular formula C33H44F2N2O and a molecular weight of 522.72 g/mol. Its IUPAC name is 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol.

Molecular Properties

Compound Name1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol
PubChem CID90669350
Molecular FormulaC33H44F2N2O
Molecular Weight522.72 g/mol
Exact Mass522.34
IUPAC Name1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C33H44F2N2O/c1-3-5-7-9-11-21-37(22-12-10-8-6-4-2)25-33(38)28-23-31(26-13-17-29(34)18-14-26)36-32(24-28)27-15-19-30(35)20-16-27/h13-20,23-24,33,38H,3-12,21-22,25H2,1-2H3
InChIKeyIGGRUTYURDGGOQ-UHFFFAOYSA-N
XLogP8.97
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol?
The IUPAC name of 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol (CID 90669350) is 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol.
What is the SMILES notation for 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol?
The canonical SMILES for 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol is CCCCCCCN(CCCCCCC)CC(O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol?
The InChIKey is IGGRUTYURDGGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2N2O/c1-3-5-7-9-11-21-37(22-12-10-8-6-4-2)25-33(38)28-23-31(26-13-17-29(34)18-14-26)36-32(24-28)27-15-19-30(35)20-16-27/h13-20,23-24,33,38H,3-12,21-22,25H2,1-2H3.
What are the key properties of 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol?
1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol has a molecular weight of 522.72 g/mol, XLogP of 8.97, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(4-fluorophenyl)-4-pyridinyl]-2-(diheptylamino)ethanol is sourced from PubChem (CID 90669350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).