2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

C28H26ClF2N3O2 — CID 167525224

IUPAC2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
SMILESCCC(F)(F)c1cccc(NC(=O)c2c(C)nc(-c3ccc(Cl)c(-c4c(C)cccc4C)c3)n2O)c1
InChIInChI=1S/C28H26ClF2N3O2/c1-5-28(30,31)20-10-7-11-21(15-20)33-27(35)25-18(4)32-26(34(25)36)19-12-13-23(29)22(14-19)24-16(2)8-6-9-17(24)3/h6-15,36H,5H2,1-4H3,(H,33,35)
InChIKeyGXWJLCKDOSDYJK-UHFFFAOYSA-N
MW509.98 g/mol
LogP7.79
Rot. Bonds6

About 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (PubChem CID 167525224) has the molecular formula C28H26ClF2N3O2 and a molecular weight of 509.98 g/mol. Its IUPAC name is 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
PubChem CID167525224
Molecular FormulaC28H26ClF2N3O2
Molecular Weight509.98 g/mol
Exact Mass509.17
IUPAC Name2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
SMILESCCC(F)(F)c1cccc(NC(=O)c2c(C)nc(-c3ccc(Cl)c(-c4c(C)cccc4C)c3)n2O)c1
InChIInChI=1S/C28H26ClF2N3O2/c1-5-28(30,31)20-10-7-11-21(15-20)33-27(35)25-18(4)32-26(34(25)36)19-12-13-23(29)22(14-19)24-16(2)8-6-9-17(24)3/h6-15,36H,5H2,1-4H3,(H,33,35)
InChIKeyGXWJLCKDOSDYJK-UHFFFAOYSA-N
XLogP7.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.98
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
CID 167525239
N-[3-(1,1-difluoropropyl)phenyl]-2-[3-(2,6-dimethyl-4-prop-1-ynylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
CID 167525243
N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
CID 167525309
N-[3-(dimethylcarbamoyl)phenyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
CID 167525229
2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-3-hydroxy-5-methyl-N-[3-(1H-pyrrol-2-yl)phenyl]imidazole-4-carboxamide
CID 167525287
dibutyl [4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[3-(2,6-dimethylphenyl)-4-methoxyphenyl]-5-methylimidazol-1-yl]methyl phosphate
CID 166845011
6-[4-(difluoromethoxy)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-methylpyrazine-2-carboxamide
CID 155287010
N-[3-(1,1-difluoropropyl)phenyl]-2-[4-methoxy-3-(3-methyl-2-pyridinyl)phenyl]-5-methyl-1H-imidazole-4-carboxamide
CID 175202525
2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide
CID 166844685
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 17012734
[4-[[3-(1,1-difluoropropyl)phenyl]carbamoyl]-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methylimidazol-1-yl]methyl dihydrogen phosphate
CID 175376762
4-chloro-1-methyl-3-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
CID 850813

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?
The IUPAC name of 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (CID 167525224) is 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is CCC(F)(F)c1cccc(NC(=O)c2c(C)nc(-c3ccc(Cl)c(-c4c(C)cccc4C)c3)n2O)c1.
What is the InChIKey of 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?
The InChIKey is GXWJLCKDOSDYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O2/c1-5-28(30,31)20-10-7-11-21(15-20)33-27(35)25-18(4)32-26(34(25)36)19-12-13-23(29)22(14-19)24-16(2)8-6-9-17(24)3/h6-15,36H,5H2,1-4H3,(H,33,35).
What are the key properties of 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?
2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide has a molecular weight of 509.98 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 167525224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).