3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene

C26H36F3NO2 — CID 170739652

IUPAC3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene
SMILESCC.CC(=O)c1cc(C2(C)CCNC2=O)ccc1C.CCC.FC(F)(F)c1ccccc1
InChIInChI=1S/C14H17NO2.C7H5F3.C3H8.C2H6/c1-9-4-5-11(8-12(9)10(2)16)14(3)6-7-15-13(14)17;8-7(9,10)6-4-2-1-3-5-6;1-3-2;1-2/h4-5,8H,6-7H2,1-3H3,(H,15,17);1-5H;3H2,1-2H3;1-2H3
InChIKeyVVPOFQHHVVGBPF-UHFFFAOYSA-N
MW451.57 g/mol
LogP7.12
Rot. Bonds2

About 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene

3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene (PubChem CID 170739652) has the molecular formula C26H36F3NO2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene.

Molecular Properties

Compound Name3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene
PubChem CID170739652
Molecular FormulaC26H36F3NO2
Molecular Weight451.57 g/mol
Exact Mass451.27
IUPAC Name3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene
SMILESCC.CC(=O)c1cc(C2(C)CCNC2=O)ccc1C.CCC.FC(F)(F)c1ccccc1
InChIInChI=1S/C14H17NO2.C7H5F3.C3H8.C2H6/c1-9-4-5-11(8-12(9)10(2)16)14(3)6-7-15-13(14)17;8-7(9,10)6-4-2-1-3-5-6;1-3-2;1-2/h4-5,8H,6-7H2,1-3H3,(H,15,17);1-5H;3H2,1-2H3;1-2H3
InChIKeyVVPOFQHHVVGBPF-UHFFFAOYSA-N
XLogP7.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid
CID 166172443
CID 170739650
CID 170739650
N-[1-(3-hydroxypropyl)-5-(3-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 145277966
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
ethane;bis(trifluoromethylbenzene)
CID 142912000
3-methyl-2-oxo-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]pyrrolidine-3-carbohydrazide
CID 155223984
2-amino-2-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pentanamide
CID 119772788
CID 170739701
CID 170739701
2-[2-[3-(trifluoromethyl)phenyl]piperidin-2-yl]acetic acid
CID 115059093
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
2-amino-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]propanoic acid
CID 115050759

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene?
The IUPAC name of 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene (CID 170739652) is 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene.
What is the SMILES notation for 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene?
The canonical SMILES for 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene is CC.CC(=O)c1cc(C2(C)CCNC2=O)ccc1C.CCC.FC(F)(F)c1ccccc1.
What is the InChIKey of 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene?
The InChIKey is VVPOFQHHVVGBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C7H5F3.C3H8.C2H6/c1-9-4-5-11(8-12(9)10(2)16)14(3)6-7-15-13(14)17;8-7(9,10)6-4-2-1-3-5-6;1-3-2;1-2/h4-5,8H,6-7H2,1-3H3,(H,15,17);1-5H;3H2,1-2H3;1-2H3.
What are the key properties of 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene?
3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene has a molecular weight of 451.57 g/mol, XLogP of 7.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-4-methylphenyl)-3-methylpyrrolidin-2-one;ethane;propane;trifluoromethylbenzene is sourced from PubChem (CID 170739652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).