2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C22H25F3N2O3S — CID 155824896

IUPAC2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(CCN(Cc4cccs4)C3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2OS.C2HF3O2/c1-16-4-2-5-17(12-16)13-22-10-8-20(19(22)23)7-9-21(15-20)14-18-6-3-11-24-18;3-2(4,5)1(6)7/h2-6,11-12H,7-10,13-15H2,1H3;(H,6,7)
InChIKeyFZAVFCSRDDEEOB-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.31
Rot. Bonds4

About 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155824896) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155824896
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(CCN(Cc4cccs4)C3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2OS.C2HF3O2/c1-16-4-2-5-17(12-16)13-22-10-8-20(19(22)23)7-9-21(15-20)14-18-6-3-11-24-18;3-2(4,5)1(6)7/h2-6,11-12H,7-10,13-15H2,1H3;(H,6,7)
InChIKeyFZAVFCSRDDEEOB-UHFFFAOYSA-N
XLogP4.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373826
(5S)-2-[(3-methoxyphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373915
1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829525
2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131643293
7-[2-(dimethylamino)acetyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155826945
2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131642620
(5R)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97373838
(5S)-7-[(3-methylphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42113986
(5R)-2-[(3-methylphenyl)methyl]-7-(2-methylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451547
4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 29150928
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373851
7-[(3-methylphenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45205279

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155824896) is 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCC3(CCN(Cc4cccs4)C3)C2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FZAVFCSRDDEEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.C2HF3O2/c1-16-4-2-5-17(12-16)13-22-10-8-20(19(22)23)7-9-21(15-20)14-18-6-3-11-24-18;3-2(4,5)1(6)7/h2-6,11-12H,7-10,13-15H2,1H3;(H,6,7).
What are the key properties of 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).