bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol

C27H27F2NO2S — CID 46015500

IUPACbis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol
SMILESCCCN(Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1)Cc1ccc(C)s1
InChIInChI=1S/C27H27F2NO2S/c1-3-14-30(18-25-12-10-19(2)33-25)17-24-11-13-26(32-24)27(31,20-6-4-8-22(28)15-20)21-7-5-9-23(29)16-21/h4-13,15-16,31H,3,14,17-18H2,1-2H3
InChIKeyZHUQBRVLRKBQKS-UHFFFAOYSA-N
MW467.58 g/mol
LogP6.62
Rot. Bonds9

About bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol

bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol (PubChem CID 46015500) has the molecular formula C27H27F2NO2S and a molecular weight of 467.58 g/mol. Its IUPAC name is bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol.

Molecular Properties

Compound Namebis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol
PubChem CID46015500
Molecular FormulaC27H27F2NO2S
Molecular Weight467.58 g/mol
Exact Mass467.17
IUPAC Namebis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol
SMILESCCCN(Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1)Cc1ccc(C)s1
InChIInChI=1S/C27H27F2NO2S/c1-3-14-30(18-25-12-10-19(2)33-25)17-24-11-13-26(32-24)27(31,20-6-4-8-22(28)15-20)21-7-5-9-23(29)16-21/h4-13,15-16,31H,3,14,17-18H2,1-2H3
InChIKeyZHUQBRVLRKBQKS-UHFFFAOYSA-N
XLogP6.62
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol?
The IUPAC name of bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol (CID 46015500) is bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol.
What is the SMILES notation for bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol?
The canonical SMILES for bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol is CCCN(Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1)Cc1ccc(C)s1.
What is the InChIKey of bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol?
The InChIKey is ZHUQBRVLRKBQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO2S/c1-3-14-30(18-25-12-10-19(2)33-25)17-24-11-13-26(32-24)27(31,20-6-4-8-22(28)15-20)21-7-5-9-23(29)16-21/h4-13,15-16,31H,3,14,17-18H2,1-2H3.
What are the key properties of bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol?
bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol has a molecular weight of 467.58 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)-[5-[[(5-methylthiophen-2-yl)methyl-propylamino]methyl]furan-2-yl]methanol is sourced from PubChem (CID 46015500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).