(5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione

C18H13F6N3O4 — CID 40844971

IUPAC(5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione
SMILESCOc1ccc(N[C@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C18H13F6N3O4/c1-30-12-6-2-10(3-7-12)25-16(17(19,20)21)14(28)27(15(29)26-16)11-4-8-13(9-5-11)31-18(22,23)24/h2-9,25H,1H3,(H,26,29)/t16-/m0/s1
InChIKeyMCLCZZCOBFYQFT-INIZCTEOSA-N
MW449.31 g/mol
LogP4.02
Rot. Bonds5

About (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione

(5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione (PubChem CID 40844971) has the molecular formula C18H13F6N3O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione
PubChem CID40844971
Molecular FormulaC18H13F6N3O4
Molecular Weight449.31 g/mol
Exact Mass449.08
IUPAC Name(5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione
SMILESCOc1ccc(N[C@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C18H13F6N3O4/c1-30-12-6-2-10(3-7-12)25-16(17(19,20)21)14(28)27(15(29)26-16)11-4-8-13(9-5-11)31-18(22,23)24/h2-9,25H,1H3,(H,26,29)/t16-/m0/s1
InChIKeyMCLCZZCOBFYQFT-INIZCTEOSA-N
XLogP4.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-1-(4-methoxyphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2,2-dimethylpropanamide
CID 2217182
N-[(4S)-1-(4-fluorophenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-methoxybenzamide
CID 41063050
N-[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)imidazolidin-4-yl]-4-fluorobenzamide
CID 4275035
N-[(4R)-1-(4-methoxyphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-2-phenylacetamide
CID 40918112
N-[(4S)-2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)imidazolidin-4-yl]furan-2-carboxamide
CID 42558547
7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 115564979
(3R)-1-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 2058986
N-[1-(4-fluorophenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-methoxybenzamide
CID 3664545
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110593620
3-(4-methoxyanilino)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110593936
(5R)-5-piperidin-1-ium-1-yl-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 7298512
(5R)-5-piperidin-1-yl-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 7298513

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione (CID 40844971) is (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione is COc1ccc(N[C@]2(C(F)(F)F)NC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione?
The InChIKey is MCLCZZCOBFYQFT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13F6N3O4/c1-30-12-6-2-10(3-7-12)25-16(17(19,20)21)14(28)27(15(29)26-16)11-4-8-13(9-5-11)31-18(22,23)24/h2-9,25H,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione?
(5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione has a molecular weight of 449.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-methoxyanilino)-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 40844971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).