3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one

C18H17ClF3N3OS — CID 131981956

IUPAC3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one
SMILESCC1(C)CN(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(Cl)c1
InChIInChI=1S/C18H17ClF3N3OS/c1-17(2)11-24(13-3-5-14(6-4-13)27-18(20,21)22)16(26)25(17)10-12-7-8-23-15(19)9-12/h3-9H,10-11H2,1-2H3
InChIKeyUWAYNRYLPLPEMA-UHFFFAOYSA-N
MW415.87 g/mol
LogP5.57
Rot. Bonds4

About 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one

3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one (PubChem CID 131981956) has the molecular formula C18H17ClF3N3OS and a molecular weight of 415.87 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one
PubChem CID131981956
Molecular FormulaC18H17ClF3N3OS
Molecular Weight415.87 g/mol
Exact Mass415.07
IUPAC Name3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one
SMILESCC1(C)CN(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(Cl)c1
InChIInChI=1S/C18H17ClF3N3OS/c1-17(2)11-24(13-3-5-14(6-4-13)27-18(20,21)22)16(26)25(17)10-12-7-8-23-15(19)9-12/h3-9H,10-11H2,1-2H3
InChIKeyUWAYNRYLPLPEMA-UHFFFAOYSA-N
XLogP5.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.87
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(3-Chloro-phenyl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 49872153
1-(2-Chloropyrid-4-ylmethyl)-5,5-dimethyl-3-(4-trifluoromethylsulfanylphenyl)imidazolidine-2,4-dione
CID 54581424
1-((2-Ethylpyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54582435
5,5-Dimethyl-1-(pyridin-4-ylmethyl)-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54586287
1-((2-Fluoropyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54587318
1-(3-Chloro-4-fluoro-phenyl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 49872054
1-(4-Chloro-3-fluoro-phenyl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 49872057
US10807988, Example SC_3369
CID 130201101
1-(3-Chloro-2-fluoro-phenyl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 59636204
1-(5-Chloro-thiophen-2-yl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 49872052
1-(4-Chloro-phenyl)-3-(4-methyl-pyridin-3-yl)-imidazolidin-2-one
CID 59636260
5-(3,5-Dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-4-[(4-pyridylmethylamino)methyl]imidazol-2-one
CID 514426

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one (CID 131981956) is 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one is CC1(C)CN(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one?
The InChIKey is UWAYNRYLPLPEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3OS/c1-17(2)11-24(13-3-5-14(6-4-13)27-18(20,21)22)16(26)25(17)10-12-7-8-23-15(19)9-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one?
3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one has a molecular weight of 415.87 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)methyl]-4,4-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 131981956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).