3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one

C22H23F3N6O2 — CID 169494155

IUPAC3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one
SMILESC[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](C)(c4cnc(C(F)(F)F)nc4)C(=O)N3)cc21)C(C)(C)C
InChIInChI=1S/C22H23F3N6O2/c1-11(20(2,3)4)31-15-8-12(6-7-14(15)28-19(31)33)16-29-18(32)21(5,30-16)13-9-26-17(27-10-13)22(23,24)25/h6-11H,1-5H3,(H,28,33)(H,29,30,32)/t11-,21+/m1/s1
InChIKeyLXZLGZHJNRWDGN-FIKIJFGZSA-N
MW460.46 g/mol
LogP3.54
Rot. Bonds3

About 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one

3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one (PubChem CID 169494155) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one
PubChem CID169494155
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one
SMILESC[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](C)(c4cnc(C(F)(F)F)nc4)C(=O)N3)cc21)C(C)(C)C
InChIInChI=1S/C22H23F3N6O2/c1-11(20(2,3)4)31-15-8-12(6-7-14(15)28-19(31)33)16-29-18(32)21(5,30-16)13-9-26-17(27-10-13)22(23,24)25/h6-11H,1-5H3,(H,28,33)(H,29,30,32)/t11-,21+/m1/s1
InChIKeyLXZLGZHJNRWDGN-FIKIJFGZSA-N
XLogP3.54
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one (CID 169494155) is 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one is C[C@@H](n1c(=O)[nH]c2ccc(C3=N[C@@](C)(c4cnc(C(F)(F)F)nc4)C(=O)N3)cc21)C(C)(C)C.
What is the InChIKey of 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one?
The InChIKey is LXZLGZHJNRWDGN-FIKIJFGZSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-11(20(2,3)4)31-15-8-12(6-7-14(15)28-19(31)33)16-29-18(32)21(5,30-16)13-9-26-17(27-10-13)22(23,24)25/h6-11H,1-5H3,(H,28,33)(H,29,30,32)/t11-,21+/m1/s1.
What are the key properties of 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one?
3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one has a molecular weight of 460.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3,3-dimethylbutan-2-yl]-5-[(4S)-4-methyl-5-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-imidazol-2-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 169494155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).