4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate

C40H46F2N6O7 — CID 162110826

IUPAC4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
SMILESCNC1CCOCC1.COc1cc(-c2cn(C(=O)N(C)C3CCOCC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccccc3)cn2)ccc1F
InChIInChI=1S/C17H20FN3O3.C17H13FN2O3.C6H13NO/c1-20(13-5-7-24-8-6-13)17(22)21-10-15(19-11-21)12-3-4-14(18)16(9-12)23-2;1-22-16-9-12(7-8-14(16)18)15-10-20(11-19-15)17(21)23-13-5-3-2-4-6-13;1-7-6-2-4-8-5-3-6/h3-4,9-11,13H,5-8H2,1-2H3;2-11H,1H3;6-7H,2-5H2,1H3
InChIKeyZGCZSYNPYTUMKL-UHFFFAOYSA-N
MW760.84 g/mol
LogP6.91
Rot. Bonds7

About 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate

4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate (PubChem CID 162110826) has the molecular formula C40H46F2N6O7 and a molecular weight of 760.84 g/mol. Its IUPAC name is 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Name4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
PubChem CID162110826
Molecular FormulaC40H46F2N6O7
Molecular Weight760.84 g/mol
Exact Mass760.34
IUPAC Name4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate
SMILESCNC1CCOCC1.COc1cc(-c2cn(C(=O)N(C)C3CCOCC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccccc3)cn2)ccc1F
InChIInChI=1S/C17H20FN3O3.C17H13FN2O3.C6H13NO/c1-20(13-5-7-24-8-6-13)17(22)21-10-15(19-11-21)12-3-4-14(18)16(9-12)23-2;1-22-16-9-12(7-8-14(16)18)15-10-20(11-19-15)17(21)23-13-5-3-2-4-6-13;1-7-6-2-4-8-5-3-6/h3-4,9-11,13H,5-8H2,1-2H3;2-11H,1H3;6-7H,2-5H2,1H3
InChIKeyZGCZSYNPYTUMKL-UHFFFAOYSA-N
XLogP6.91
TPSA131.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The IUPAC name of 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate (CID 162110826) is 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate.
What is the SMILES notation for 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The canonical SMILES for 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate is CNC1CCOCC1.COc1cc(-c2cn(C(=O)N(C)C3CCOCC3)cn2)ccc1F.COc1cc(-c2cn(C(=O)Oc3ccccc3)cn2)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
The InChIKey is ZGCZSYNPYTUMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3.C17H13FN2O3.C6H13NO/c1-20(13-5-7-24-8-6-13)17(22)21-10-15(19-11-21)12-3-4-14(18)16(9-12)23-2;1-22-16-9-12(7-8-14(16)18)15-10-20(11-19-15)17(21)23-13-5-3-2-4-6-13;1-7-6-2-4-8-5-3-6/h3-4,9-11,13H,5-8H2,1-2H3;2-11H,1H3;6-7H,2-5H2,1H3.
What are the key properties of 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate?
4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate has a molecular weight of 760.84 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methoxyphenyl)-N-methyl-N-(oxan-4-yl)imidazole-1-carboxamide;N-methyloxan-4-amine;phenyl 4-(4-fluoro-3-methoxyphenyl)imidazole-1-carboxylate is sourced from PubChem (CID 162110826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).