(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

C17H14F3N3O4S — CID 10346810

IUPAC(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
SMILESC[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C17H14F3N3O4S/c1-11-15(24)23(16(25)22(11)10-12-6-8-21-9-7-12)13-2-4-14(5-3-13)28(26,27)17(18,19)20/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyQECCYZYZCPNCFE-NSHDSACASA-N
MW413.38 g/mol
LogP2.73
Rot. Bonds4

About (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione

(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (PubChem CID 10346810) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
PubChem CID10346810
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
SMILESC[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C17H14F3N3O4S/c1-11-15(24)23(16(25)22(11)10-12-6-8-21-9-7-12)13-2-4-14(5-3-13)28(26,27)17(18,19)20/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyQECCYZYZCPNCFE-NSHDSACASA-N
XLogP2.73
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5s)-5-Methyl-1-(Quinolin-4-Ylmethyl)-3-{4-[(Trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-Dione
CID 10008365
5,5-Dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 11758149
N-[2,5-dioxo-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)imidazolidin-4-yl]benzenesulfonamide
CID 3244016
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 9984883
(5R)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 10257575
N-{4-[5,5-dimethyl-2,4-dioxo-3-(4-trifluoromethylsulfanylphenyl)imidazolidin-1-ylmethyl]pyrid-2-yl}acetamide
CID 52918127
1-(2-Chloropyrid-4-ylmethyl)-5,5-dimethyl-3-(4-trifluoromethylsulfanylphenyl)imidazolidine-2,4-dione
CID 54581424
1-(2-Aminopyrid-4-yl-methyl)-5,5-dimethyl-3-(4-trifluoromethylsulfanylphenyl)imidazolidine-2,4-dione
CID 54581425
1-((2-Ethylpyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54582435
1-((2-(Ethylamino)pyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54582436
1-((2-(Isopropylamino)pyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54584369
5,5-Dimethyl-1-(pyridin-4-ylmethyl)-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54586287

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (CID 10346810) is (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1.
What is the InChIKey of (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is QECCYZYZCPNCFE-NSHDSACASA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-11-15(24)23(16(25)22(11)10-12-6-8-21-9-7-12)13-2-4-14(5-3-13)28(26,27)17(18,19)20/h2-9,11H,10H2,1H3/t11-/m0/s1.
What are the key properties of (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 413.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 10346810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).