4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C22H22F3N3O2 — CID 143585386

IUPAC4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCC1(c2ccc(OC)cc2)CN(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C
InChIInChI=1S/C22H22F3N3O2/c1-4-11-21(16-6-9-18(30-3)10-7-16)14-28(20(29)27(21)2)17-8-5-15(13-26)19(12-17)22(23,24)25/h5-10,12H,4,11,14H2,1-3H3
InChIKeyNXCRUGJGJDKISL-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.15
Rot. Bonds5

About 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 143585386) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID143585386
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCC1(c2ccc(OC)cc2)CN(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C
InChIInChI=1S/C22H22F3N3O2/c1-4-11-21(16-6-9-18(30-3)10-7-16)14-28(20(29)27(21)2)17-8-5-15(13-26)19(12-17)22(23,24)25/h5-10,12H,4,11,14H2,1-3H3
InChIKeyNXCRUGJGJDKISL-UHFFFAOYSA-N
XLogP5.15
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235199
4-[4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 176984541
4-[4-ethyl-4-(4-hydroxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448771
4-[(8aS)-8a-methyl-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58855867
4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143955967
4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59317171
4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 87320494
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 89366812
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 143585386) is 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCCC1(c2ccc(OC)cc2)CN(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NXCRUGJGJDKISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-4-11-21(16-6-9-18(30-3)10-7-16)14-28(20(29)27(21)2)17-8-5-15(13-26)19(12-17)22(23,24)25/h5-10,12H,4,11,14H2,1-3H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 417.43 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-3-methyl-2-oxo-4-propylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143585386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).