9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane

C21H24F2N2S — CID 118962942

IUPAC9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCC3(CC2)CNCCS3)cc1
InChIInChI=1S/C21H24F2N2S/c22-18-5-1-16(2-6-18)20(17-3-7-19(23)8-4-17)25-12-9-21(10-13-25)15-24-11-14-26-21/h1-8,20,24H,9-15H2
InChIKeyXOGVGUJHCKGPNJ-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.23
Rot. Bonds3

About 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane

9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane (PubChem CID 118962942) has the molecular formula C21H24F2N2S and a molecular weight of 374.50 g/mol. Its IUPAC name is 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane
PubChem CID118962942
Molecular FormulaC21H24F2N2S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCC3(CC2)CNCCS3)cc1
InChIInChI=1S/C21H24F2N2S/c22-18-5-1-16(2-6-18)20(17-3-7-19(23)8-4-17)25-12-9-21(10-13-25)15-24-11-14-26-21/h1-8,20,24H,9-15H2
InChIKeyXOGVGUJHCKGPNJ-UHFFFAOYSA-N
XLogP4.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane (CID 118962942) is 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane is Fc1ccc(C(c2ccc(F)cc2)N2CCC3(CC2)CNCCS3)cc1.
What is the InChIKey of 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane?
The InChIKey is XOGVGUJHCKGPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2S/c22-18-5-1-16(2-6-18)20(17-3-7-19(23)8-4-17)25-12-9-21(10-13-25)15-24-11-14-26-21/h1-8,20,24H,9-15H2.
What are the key properties of 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane?
9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane has a molecular weight of 374.50 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[bis(4-fluorophenyl)methyl]-1-thia-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 118962942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).