4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H13ClF3N3O3 — CID 59448737

IUPAC4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C2(C)NC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1Cl
InChIInChI=1S/C19H13ClF3N3O3/c1-18(11-4-6-15(29-2)14(20)7-11)16(27)26(17(28)25-18)12-5-3-10(9-24)13(8-12)19(21,22)23/h3-8H,1-2H3,(H,25,28)
InChIKeySXFZOQNJYNWWDL-UHFFFAOYSA-N
MW423.78 g/mol
LogP4.21
Rot. Bonds3

About 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59448737) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59448737
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC Name4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C2(C)NC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1Cl
InChIInChI=1S/C19H13ClF3N3O3/c1-18(11-4-6-15(29-2)14(20)7-11)16(27)26(17(28)25-18)12-5-3-10(9-24)13(8-12)19(21,22)23/h3-8H,1-2H3,(H,25,28)
InChIKeySXFZOQNJYNWWDL-UHFFFAOYSA-N
XLogP4.21
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235199
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 18704219
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile
CID 53241215
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-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59448737) is 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COc1ccc(C2(C)NC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1Cl.
What is the InChIKey of 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SXFZOQNJYNWWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c1-18(11-4-6-15(29-2)14(20)7-11)16(27)26(17(28)25-18)12-5-3-10(9-24)13(8-12)19(21,22)23/h3-8H,1-2H3,(H,25,28).
What are the key properties of 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 423.78 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59448737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).