5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C25H23F3N4O4 — CID 125124136

IUPAC5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C25H23F3N4O4/c1-13-14(2)32(36)22(31(13)12-15-8-6-5-7-9-15)19(16-10-17(26)21(28)18(27)11-16)20-23(33)29(3)25(35)30(4)24(20)34/h5-11,19-20H,12H2,1-4H3/t19-/m0/s1
InChIKeyWDCZNPONXGWTTL-IBGZPJMESA-N
MW500.48 g/mol
LogP3.00
Rot. Bonds5

About 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 125124136) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID125124136
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC Name5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1
InChIInChI=1S/C25H23F3N4O4/c1-13-14(2)32(36)22(31(13)12-15-8-6-5-7-9-15)19(16-10-17(26)21(28)18(27)11-16)20-23(33)29(3)25(35)30(4)24(20)34/h5-11,19-20H,12H2,1-4H3/t19-/m0/s1
InChIKeyWDCZNPONXGWTTL-IBGZPJMESA-N
XLogP3.00
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 125124136) is 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)N(C)C(=O)N(C)C2=O)n1Cc1ccccc1.
What is the InChIKey of 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WDCZNPONXGWTTL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-13-14(2)32(36)22(31(13)12-15-8-6-5-7-9-15)19(16-10-17(26)21(28)18(27)11-16)20-23(33)29(3)25(35)30(4)24(20)34/h5-11,19-20H,12H2,1-4H3/t19-/m0/s1.
What are the key properties of 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 500.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(3,4,5-trifluorophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 125124136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).