1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde

C21H22Cl2FN3O3 — CID 142342272

IUPAC1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde
SMILESC=O.C=O.CNC(=O)c1cn(-c2cc(Cl)cc(Cl)c2)cn1.Cc1cccc(F)c1C
InChIInChI=1S/C11H9Cl2N3O.C8H9F.2CH2O/c1-14-11(17)10-5-16(6-15-10)9-3-7(12)2-8(13)4-9;1-6-4-3-5-8(9)7(6)2;2*1-2/h2-6H,1H3,(H,14,17);3-5H,1-2H3;2*1H2
InChIKeyJKWNTWMNAUQLQE-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.61
Rot. Bonds2

About 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde

1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde (PubChem CID 142342272) has the molecular formula C21H22Cl2FN3O3 and a molecular weight of 454.33 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde
PubChem CID142342272
Molecular FormulaC21H22Cl2FN3O3
Molecular Weight454.33 g/mol
Exact Mass453.10
IUPAC Name1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde
SMILESC=O.C=O.CNC(=O)c1cn(-c2cc(Cl)cc(Cl)c2)cn1.Cc1cccc(F)c1C
InChIInChI=1S/C11H9Cl2N3O.C8H9F.2CH2O/c1-14-11(17)10-5-16(6-15-10)9-3-7(12)2-8(13)4-9;1-6-4-3-5-8(9)7(6)2;2*1-2/h2-6H,1H3,(H,14,17);3-5H,1-2H3;2*1H2
InChIKeyJKWNTWMNAUQLQE-UHFFFAOYSA-N
XLogP4.61
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde?
The IUPAC name of 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde (CID 142342272) is 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde?
The canonical SMILES for 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde is C=O.C=O.CNC(=O)c1cn(-c2cc(Cl)cc(Cl)c2)cn1.Cc1cccc(F)c1C.
What is the InChIKey of 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde?
The InChIKey is JKWNTWMNAUQLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O.C8H9F.2CH2O/c1-14-11(17)10-5-16(6-15-10)9-3-7(12)2-8(13)4-9;1-6-4-3-5-8(9)7(6)2;2*1-2/h2-6H,1H3,(H,14,17);3-5H,1-2H3;2*1H2.
What are the key properties of 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde?
1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde has a molecular weight of 454.33 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-N-methylimidazole-4-carboxamide;1-fluoro-2,3-dimethylbenzene;formaldehyde is sourced from PubChem (CID 142342272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).