8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C22H25F3N2O3S — CID 118742452

IUPAC8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)NC(=O)CC3c2ccccc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2OS.C2HF3O2/c1-15-7-8-17(24-15)14-22-11-9-20(10-12-22)18(13-19(23)21-20)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,18H,9-14H2,1H3,(H,21,23);(H,6,7)
InChIKeyWBTIAUYMHQKLAJ-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.33
Rot. Bonds3

About 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742452) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742452
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)NC(=O)CC3c2ccccc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2OS.C2HF3O2/c1-15-7-8-17(24-15)14-22-11-9-20(10-12-22)18(13-19(23)21-20)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,18H,9-14H2,1H3,(H,21,23);(H,6,7)
InChIKeyWBTIAUYMHQKLAJ-UHFFFAOYSA-N
XLogP4.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742452) is 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)NC(=O)CC3c2ccccc2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WBTIAUYMHQKLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.C2HF3O2/c1-15-7-8-17(24-15)14-22-11-9-20(10-12-22)18(13-19(23)21-20)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-8,18H,9-14H2,1H3,(H,21,23);(H,6,7).
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.51 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).