1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine

C27H27F2NS — CID 22757218

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine
SMILESFc1ccc(C(CCCN2CC=C(Sc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H27F2NS/c28-23-12-8-21(9-13-23)27(22-10-14-24(29)15-11-22)7-4-18-30-19-16-26(17-20-30)31-25-5-2-1-3-6-25/h1-3,5-6,8-16,27H,4,7,17-20H2
InChIKeyFEUHUDMASQILSL-UHFFFAOYSA-N
MW435.58 g/mol
LogP7.26
Rot. Bonds8

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine

1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine (PubChem CID 22757218) has the molecular formula C27H27F2NS and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine
PubChem CID22757218
Molecular FormulaC27H27F2NS
Molecular Weight435.58 g/mol
Exact Mass435.18
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine
SMILESFc1ccc(C(CCCN2CC=C(Sc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H27F2NS/c28-23-12-8-21(9-13-23)27(22-10-14-24(29)15-11-22)7-4-18-30-19-16-26(17-20-30)31-25-5-2-1-3-6-25/h1-3,5-6,8-16,27H,4,7,17-20H2
InChIKeyFEUHUDMASQILSL-UHFFFAOYSA-N
XLogP7.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine (CID 22757218) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine is Fc1ccc(C(CCCN2CC=C(Sc3ccccc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine?
The InChIKey is FEUHUDMASQILSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NS/c28-23-12-8-21(9-13-23)27(22-10-14-24(29)15-11-22)7-4-18-30-19-16-26(17-20-30)31-25-5-2-1-3-6-25/h1-3,5-6,8-16,27H,4,7,17-20H2.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine?
1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine has a molecular weight of 435.58 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-phenylsulfanyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 22757218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).