phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid

C22H25F3N2O4S — CID 118742307

IUPACphenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCOC2(CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C20H24N2O2S.C2HF3O2/c23-19(17-5-2-1-3-6-17)22-12-13-24-20(16-22)8-10-21(11-9-20)15-18-7-4-14-25-18;3-2(4,5)1(6)7/h1-7,14H,8-13,15-16H2;(H,6,7)
InChIKeyFDKSHPPFWKGLIK-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.89
Rot. Bonds3

About phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid

phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742307) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namephenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118742307
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Namephenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCOC2(CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C20H24N2O2S.C2HF3O2/c23-19(17-5-2-1-3-6-17)22-12-13-24-20(16-22)8-10-21(11-9-20)15-18-7-4-14-25-18;3-2(4,5)1(6)7/h1-7,14H,8-13,15-16H2;(H,6,7)
InChIKeyFDKSHPPFWKGLIK-UHFFFAOYSA-N
XLogP3.89
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 118742307) is phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCOC2(CCN(Cc3cccs3)CC2)C1.
What is the InChIKey of phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FDKSHPPFWKGLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.C2HF3O2/c23-19(17-5-2-1-3-6-17)22-12-13-24-20(16-22)8-10-21(11-9-20)15-18-7-4-14-25-18;3-2(4,5)1(6)7/h1-7,14H,8-13,15-16H2;(H,6,7).
What are the key properties of phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid?
phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.51 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).