[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid

C23H24F3N3O6S — CID 70229737

IUPAC[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid
SMILESCC1(C)NC(=O)N(C[C@@H](CCS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)NC(=O)O)C1=O
InChIInChI=1S/C23H24F3N3O6S/c1-22(2)19(30)29(20(31)28-22)13-17(27-21(32)33)11-12-36(34,35)18-9-5-15(6-10-18)14-3-7-16(8-4-14)23(24,25)26/h3-10,17,27H,11-13H2,1-2H3,(H,28,31)(H,32,33)/t17-/m1/s1
InChIKeyONUJDBKGEMEZPR-QGZVFWFLSA-N
MW527.52 g/mol
LogP3.50
Rot. Bonds8

About [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid

[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid (PubChem CID 70229737) has the molecular formula C23H24F3N3O6S and a molecular weight of 527.52 g/mol. Its IUPAC name is [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid
PubChem CID70229737
Molecular FormulaC23H24F3N3O6S
Molecular Weight527.52 g/mol
Exact Mass527.13
IUPAC Name[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid
SMILESCC1(C)NC(=O)N(C[C@@H](CCS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)NC(=O)O)C1=O
InChIInChI=1S/C23H24F3N3O6S/c1-22(2)19(30)29(20(31)28-22)13-17(27-21(32)33)11-12-36(34,35)18-9-5-15(6-10-18)14-3-7-16(8-4-14)23(24,25)26/h3-10,17,27H,11-13H2,1-2H3,(H,28,31)(H,32,33)/t17-/m1/s1
InChIKeyONUJDBKGEMEZPR-QGZVFWFLSA-N
XLogP3.50
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
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 [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid (CID 70229737) is [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid is CC1(C)NC(=O)N(C[C@@H](CCS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)NC(=O)O)C1=O.
What is the InChIKey of [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid?
The InChIKey is ONUJDBKGEMEZPR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F3N3O6S/c1-22(2)19(30)29(20(31)28-22)13-17(27-21(32)33)11-12-36(34,35)18-9-5-15(6-10-18)14-3-7-16(8-4-14)23(24,25)26/h3-10,17,27H,11-13H2,1-2H3,(H,28,31)(H,32,33)/t17-/m1/s1.
What are the key properties of [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid?
[(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid has a molecular weight of 527.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70229737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).