2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone

C26H24F3NOS — CID 18457070

IUPAC2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1F)N1CCCCC1
InChIInChI=1S/C26H24F3NOS/c27-21-12-8-19(9-13-21)26(20-10-14-22(28)15-11-20,23-6-2-3-7-24(23)29)32-18-25(31)30-16-4-1-5-17-30/h2-3,6-15H,1,4-5,16-18H2
InChIKeyKSZSZLIAIBWFCI-UHFFFAOYSA-N
MW455.55 g/mol
LogP6.14
Rot. Bonds6

About 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone

2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 18457070) has the molecular formula C26H24F3NOS and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID18457070
Molecular FormulaC26H24F3NOS
Molecular Weight455.55 g/mol
Exact Mass455.15
IUPAC Name2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1F)N1CCCCC1
InChIInChI=1S/C26H24F3NOS/c27-21-12-8-19(9-13-21)26(20-10-14-22(28)15-11-20,23-6-2-3-7-24(23)29)32-18-25(31)30-16-4-1-5-17-30/h2-3,6-15H,1,4-5,16-18H2
InChIKeyKSZSZLIAIBWFCI-UHFFFAOYSA-N
XLogP6.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone (CID 18457070) is 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone is O=C(CSC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1F)N1CCCCC1.
What is the InChIKey of 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is KSZSZLIAIBWFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NOS/c27-21-12-8-19(9-13-21)26(20-10-14-22(28)15-11-20,23-6-2-3-7-24(23)29)32-18-25(31)30-16-4-1-5-17-30/h2-3,6-15H,1,4-5,16-18H2.
What are the key properties of 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone?
2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 455.55 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 18457070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).