(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C23H17F6N3O6S — CID 10008364

IUPAC(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESC[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16F3N3O4S.C2HF3O2/c1-13-19(28)27(15-6-8-16(9-7-15)32(30,31)21(22,23)24)20(29)26(13)12-14-10-11-25-18-5-3-2-4-17(14)18;3-2(4,5)1(6)7/h2-11,13H,12H2,1H3;(H,6,7)/t13-;/m0./s1
InChIKeyVYPQFUXLKMVJMM-ZOWNYOTGSA-N
MW577.46 g/mol
LogP4.52
Rot. Bonds4

About (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 10008364) has the molecular formula C23H17F6N3O6S and a molecular weight of 577.46 g/mol. Its IUPAC name is (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID10008364
Molecular FormulaC23H17F6N3O6S
Molecular Weight577.46 g/mol
Exact Mass577.07
IUPAC Name(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESC[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16F3N3O4S.C2HF3O2/c1-13-19(28)27(15-6-8-16(9-7-15)32(30,31)21(22,23)24)20(29)26(13)12-14-10-11-25-18-5-3-2-4-17(14)18;3-2(4,5)1(6)7/h2-11,13H,12H2,1H3;(H,6,7)/t13-;/m0./s1
InChIKeyVYPQFUXLKMVJMM-ZOWNYOTGSA-N
XLogP4.52
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(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
(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 10346810
1-(Quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54581422
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfinyl)phenyl]imidazolidine-2,4-dione
CID 54580421
(5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54582483
(5S)-5-methyl-3-(4-methylsulfonylphenyl)-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione
CID 54583412
(5S)-5-methyl-1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54584370
(5S)-1-(isoquinolin-4-ylmethyl)-5-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54584428
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 9984882

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 10008364) is (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is VYPQFUXLKMVJMM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H16F3N3O4S.C2HF3O2/c1-13-19(28)27(15-6-8-16(9-7-15)32(30,31)21(22,23)24)20(29)26(13)12-14-10-11-25-18-5-3-2-4-17(14)18;3-2(4,5)1(6)7/h2-11,13H,12H2,1H3;(H,6,7)/t13-;/m0./s1.
What are the key properties of (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 577.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10008364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).