[(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide

C30H31F3N4 — CID 90322472

IUPAC[(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide
SMILESCc1cc([C@@H]2CN(Cc3cc(C)ccc3-c3cc(C(C)C)ccc3C)C(NC#N)=N2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N4/c1-18(2)22-8-7-21(5)27(14-22)26-9-6-19(3)10-24(26)15-37-16-28(36-29(37)35-17-34)23-11-20(4)12-25(13-23)30(31,32)33/h6-14,18,28H,15-16H2,1-5H3,(H,35,36)/t28-/m0/s1
InChIKeyHCRBGLUYZNHDKF-NDEPHWFRSA-N
MW504.60 g/mol
LogP7.40
Rot. Bonds5

About [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide

[(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide (PubChem CID 90322472) has the molecular formula C30H31F3N4 and a molecular weight of 504.60 g/mol. Its IUPAC name is [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide.

Molecular Properties

Compound Name[(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide
PubChem CID90322472
Molecular FormulaC30H31F3N4
Molecular Weight504.60 g/mol
Exact Mass504.25
IUPAC Name[(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide
SMILESCc1cc([C@@H]2CN(Cc3cc(C)ccc3-c3cc(C(C)C)ccc3C)C(NC#N)=N2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N4/c1-18(2)22-8-7-21(5)27(14-22)26-9-6-19(3)10-24(26)15-37-16-28(36-29(37)35-17-34)23-11-20(4)12-25(13-23)30(31,32)33/h6-14,18,28H,15-16H2,1-5H3,(H,35,36)/t28-/m0/s1
InChIKeyHCRBGLUYZNHDKF-NDEPHWFRSA-N
XLogP7.40
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide?
The IUPAC name of [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide (CID 90322472) is [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide.
What is the SMILES notation for [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide?
The canonical SMILES for [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide is Cc1cc([C@@H]2CN(Cc3cc(C)ccc3-c3cc(C(C)C)ccc3C)C(NC#N)=N2)cc(C(F)(F)F)c1.
What is the InChIKey of [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide?
The InChIKey is HCRBGLUYZNHDKF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31F3N4/c1-18(2)22-8-7-21(5)27(14-22)26-9-6-19(3)10-24(26)15-37-16-28(36-29(37)35-17-34)23-11-20(4)12-25(13-23)30(31,32)33/h6-14,18,28H,15-16H2,1-5H3,(H,35,36)/t28-/m0/s1.
What are the key properties of [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide?
[(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide has a molecular weight of 504.60 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-yl]cyanamide is sourced from PubChem (CID 90322472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).