(1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

C24H26F2N4O4 — CID 23633931

IUPAC(1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCOCC(C)(C)OC(=O)c1c(NC(=O)c2ccc(F)cc2F)nc(N(C)C)n1-c1ccccc1
InChIInChI=1S/C24H26F2N4O4/c1-24(2,14-33-5)34-22(32)19-20(27-21(31)17-12-11-15(25)13-18(17)26)28-23(29(3)4)30(19)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,27,31)
InChIKeyDEMIWMCMKQAUJN-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.05
Rot. Bonds8

About (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

(1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (PubChem CID 23633931) has the molecular formula C24H26F2N4O4 and a molecular weight of 472.49 g/mol. Its IUPAC name is (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Name(1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
PubChem CID23633931
Molecular FormulaC24H26F2N4O4
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Name(1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCOCC(C)(C)OC(=O)c1c(NC(=O)c2ccc(F)cc2F)nc(N(C)C)n1-c1ccccc1
InChIInChI=1S/C24H26F2N4O4/c1-24(2,14-33-5)34-22(32)19-20(27-21(31)17-12-11-15(25)13-18(17)26)28-23(29(3)4)30(19)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,27,31)
InChIKeyDEMIWMCMKQAUJN-UHFFFAOYSA-N
XLogP4.05
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The IUPAC name of (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (CID 23633931) is (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The canonical SMILES for (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is COCC(C)(C)OC(=O)c1c(NC(=O)c2ccc(F)cc2F)nc(N(C)C)n1-c1ccccc1.
What is the InChIKey of (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The InChIKey is DEMIWMCMKQAUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4/c1-24(2,14-33-5)34-22(32)19-20(27-21(31)17-12-11-15(25)13-18(17)26)28-23(29(3)4)30(19)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,27,31).
What are the key properties of (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
(1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2-methylpropan-2-yl) 5-[(2,4-difluorobenzoyl)amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 23633931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).