2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide

C31H31F2N3O2 — CID 166844814

IUPAC2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide
SMILESCC(=O)c1cc(-c2c(C)cccc2C)cc(C2NC(C)=C(C(=O)Nc3cccc(C(F)(F)C4CC4)c3)N2)c1
InChIInChI=1S/C31H31F2N3O2/c1-17-7-5-8-18(2)27(17)22-13-21(20(4)37)14-23(15-22)29-34-19(3)28(36-29)30(38)35-26-10-6-9-25(16-26)31(32,33)24-11-12-24/h5-10,13-16,24,29,34,36H,11-12H2,1-4H3,(H,35,38)
InChIKeyFEODAYDHXBGHGH-UHFFFAOYSA-N
MW515.60 g/mol
LogP6.74
Rot. Bonds7

About 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide

2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide (PubChem CID 166844814) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide
PubChem CID166844814
Molecular FormulaC31H31F2N3O2
Molecular Weight515.60 g/mol
Exact Mass515.24
IUPAC Name2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide
SMILESCC(=O)c1cc(-c2c(C)cccc2C)cc(C2NC(C)=C(C(=O)Nc3cccc(C(F)(F)C4CC4)c3)N2)c1
InChIInChI=1S/C31H31F2N3O2/c1-17-7-5-8-18(2)27(17)22-13-21(20(4)37)14-23(15-22)29-34-19(3)28(36-29)30(38)35-26-10-6-9-25(16-26)31(32,33)24-11-12-24/h5-10,13-16,24,29,34,36H,11-12H2,1-4H3,(H,35,38)
InChIKeyFEODAYDHXBGHGH-UHFFFAOYSA-N
XLogP6.74
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-phenylphenyl]-5-methyl-1H-imidazole-4-carboxamide
CID 175376760
N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
CID 167525309
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
2-(3-cyclohexyl-4-methoxyphenyl)-N-[3-(1,1-difluoropropyl)phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide
CID 166844729
2-[6-chloro-4-fluoro-2-methyl-3-(2-methylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-1H-imidazole-4-carboxamide
CID 175376788
4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide
CID 162538002
2-[3-(2,6-dimethylphenyl)-4-fluorophenyl]-5-methyl-3-oxido-N-[3-(trifluoromethyl)phenyl]-1,2-dihydroimidazole-4-carboxamide
CID 168786867
6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3956275
acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2980594
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720
4-(2,5-dimethylphenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4992882
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide?
The IUPAC name of 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide (CID 166844814) is 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide.
What is the SMILES notation for 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide?
The canonical SMILES for 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide is CC(=O)c1cc(-c2c(C)cccc2C)cc(C2NC(C)=C(C(=O)Nc3cccc(C(F)(F)C4CC4)c3)N2)c1.
What is the InChIKey of 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide?
The InChIKey is FEODAYDHXBGHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O2/c1-17-7-5-8-18(2)27(17)22-13-21(20(4)37)14-23(15-22)29-34-19(3)28(36-29)30(38)35-26-10-6-9-25(16-26)31(32,33)24-11-12-24/h5-10,13-16,24,29,34,36H,11-12H2,1-4H3,(H,35,38).
What are the key properties of 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide?
2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 6.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2,6-dimethylphenyl)phenyl]-N-[3-[cyclopropyl(difluoro)methyl]phenyl]-5-methyl-2,3-dihydro-1H-imidazole-4-carboxamide is sourced from PubChem (CID 166844814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).