(5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione

C29H26F3N5O3 — CID 143191240

IUPAC(5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione
SMILESC/N=C(\c1ccc(C)cc1C)n1c(=O)n(Cc2cccc([C@@]3(C)NC(=O)NC3=O)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H26F3N5O3/c1-16-8-10-21(17(2)12-16)24(33-4)37-22-11-9-20(29(30,31)32)14-23(22)36(27(37)40)15-18-6-5-7-19(13-18)28(3)25(38)34-26(39)35-28/h5-14H,15H2,1-4H3,(H2,34,35,38,39)/b33-24+/t28-/m1/s1
InChIKeyREMDUZWIYDJLFY-HMKXHNQZSA-N
MW549.55 g/mol
LogP4.47
Rot. Bonds4

About (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione

(5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 143191240) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione
PubChem CID143191240
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC Name(5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione
SMILESC/N=C(\c1ccc(C)cc1C)n1c(=O)n(Cc2cccc([C@@]3(C)NC(=O)NC3=O)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H26F3N5O3/c1-16-8-10-21(17(2)12-16)24(33-4)37-22-11-9-20(29(30,31)32)14-23(22)36(27(37)40)15-18-6-5-7-19(13-18)28(3)25(38)34-26(39)35-28/h5-14H,15H2,1-4H3,(H2,34,35,38,39)/b33-24+/t28-/m1/s1
InChIKeyREMDUZWIYDJLFY-HMKXHNQZSA-N
XLogP4.47
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione (CID 143191240) is (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione is C/N=C(\c1ccc(C)cc1C)n1c(=O)n(Cc2cccc([C@@]3(C)NC(=O)NC3=O)c2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is REMDUZWIYDJLFY-HMKXHNQZSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-16-8-10-21(17(2)12-16)24(33-4)37-22-11-9-20(29(30,31)32)14-23(22)36(27(37)40)15-18-6-5-7-19(13-18)28(3)25(38)34-26(39)35-28/h5-14H,15H2,1-4H3,(H2,34,35,38,39)/b33-24+/t28-/m1/s1.
What are the key properties of (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 549.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-[[3-[C-(2,4-dimethylphenyl)-N-methylcarbonimidoyl]-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 143191240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).