N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide

C22H21ClF2N4O2 — CID 118987004

IUPACN-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide
SMILESCC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIInChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyWMRBMFOTNQIZHQ-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.19
Rot. Bonds7

About N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide

N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide (PubChem CID 118987004) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide
PubChem CID118987004
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC NameN-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide
SMILESCC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIInChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyWMRBMFOTNQIZHQ-UHFFFAOYSA-N
XLogP5.19
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chloro-phenyl)-N-[4-(1H-imidazol-4-yl)-butyl]-3-pyridin-2-yl-propionamide
CID 9800162
3-(4-Chloro-phenyl)-N-[2-(1H-imidazol-4-yl)-ethyl]-N-methyl-3-pyridin-2-yl-propionamide
CID 10270424
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
Azole, 20
CID 11517747
4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 71449607
3-(4-Chloro-phenyl)-N-[2-(1H-imidazol-4-yl)-ethyl]-3-pyridin-2-yl-propionamide
CID 9924758
3-(4-Chloro-phenyl)-N-[4-(1H-imidazol-4-yl)-butyl]-N-methyl-3-pyridin-2-yl-propionamide
CID 10222417
N-[3-(4-Chloro-phenyl)-3-pyridin-2-yl-propyl]-3-(1H-imidazol-4-yl)-N-methyl-propionamide
CID 23562985
N-[3-(4-Chloro-phenyl)-3-pyridin-2-yl-propyl]-3-(1H-imidazol-4-yl)-propionamide
CID 23562986
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-ethyl-1H-pyrrole-3-carboxamide
CID 66571139
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-fluoroethyl)-1H-pyrrole-3-carboxamide
CID 66571200

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide (CID 118987004) is N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide is CC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide?
The InChIKey is WMRBMFOTNQIZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide?
N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide has a molecular weight of 446.89 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]benzamide is sourced from PubChem (CID 118987004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).