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

C17H14F3N3O4S — CID 54584370

IUPAC(5S)-5-methyl-1-(pyridin-3-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)N1Cc1cccnc1
InChIInChI=1S/C17H14F3N3O4S/c1-11-15(24)23(16(25)22(11)10-12-3-2-8-21-9-12)13-4-6-14(7-5-13)28(26,27)17(18,19)20/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyZFNZOKGWSPCWFR-NSHDSACASA-N
MW413.38 g/mol
LogP2.73
Rot. Bonds4

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

(5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54584370) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is (5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
PubChem CID54584370
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name(5S)-5-methyl-1-(pyridin-3-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)N1Cc1cccnc1
InChIInChI=1S/C17H14F3N3O4S/c1-11-15(24)23(16(25)22(11)10-12-3-2-8-21-9-12)13-4-6-14(7-5-13)28(26,27)17(18,19)20/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyZFNZOKGWSPCWFR-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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (CID 54584370) is (5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-1-(pyridin-3-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)N1Cc1cccnc1.
What is the InChIKey of (5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is ZFNZOKGWSPCWFR-NSHDSACASA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-11-15(24)23(16(25)22(11)10-12-3-2-8-21-9-12)13-4-6-14(7-5-13)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-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
(5S)-5-methyl-1-(pyridin-3-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-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54584370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).