methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate

C21H21F2N3O3 — CID 10431156

IUPACmethyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CN=C(C(C)NC(=O)Cc2cc(F)cc(F)c2)N1
InChIInChI=1S/C21H21F2N3O3/c1-13(25-18(27)10-14-8-16(22)11-17(23)9-14)19-24-12-21(26-19,20(28)29-2)15-6-4-3-5-7-15/h3-9,11,13H,10,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVRGDMTDTSATYAB-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate

methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate (PubChem CID 10431156) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate
PubChem CID10431156
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Namemethyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CN=C(C(C)NC(=O)Cc2cc(F)cc(F)c2)N1
InChIInChI=1S/C21H21F2N3O3/c1-13(25-18(27)10-14-8-16(22)11-17(23)9-14)19-24-12-21(26-19,20(28)29-2)15-6-4-3-5-7-15/h3-9,11,13H,10,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyVRGDMTDTSATYAB-UHFFFAOYSA-N
XLogP2.08
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate?
The IUPAC name of methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate (CID 10431156) is methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate is COC(=O)C1(c2ccccc2)CN=C(C(C)NC(=O)Cc2cc(F)cc(F)c2)N1.
What is the InChIKey of methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate?
The InChIKey is VRGDMTDTSATYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-13(25-18(27)10-14-8-16(22)11-17(23)9-14)19-24-12-21(26-19,20(28)29-2)15-6-4-3-5-7-15/h3-9,11,13H,10,12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate?
methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(3,5-difluorophenyl)acetyl]amino]ethyl]-5-phenyl-1,4-dihydroimidazole-5-carboxylate is sourced from PubChem (CID 10431156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).