methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate

C30H28F3N5O4 — CID 135156034

IUPACmethyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H28F3N5O4/c1-42-28(41)37-16-14-36(15-17-37)25(39)23-18-20(12-13-24(23)30(31,32)33)19-38-26(40)29(35-27(38)34,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18H,14-17,19H2,1H3,(H2,34,35)
InChIKeyFYTICYYABUJOMI-UHFFFAOYSA-N
MW579.58 g/mol
LogP3.83
Rot. Bonds5

About methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate

methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate (PubChem CID 135156034) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
PubChem CID135156034
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Namemethyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)ccc2C(F)(F)F)CC1
InChIInChI=1S/C30H28F3N5O4/c1-42-28(41)37-16-14-36(15-17-37)25(39)23-18-20(12-13-24(23)30(31,32)33)19-38-26(40)29(35-27(38)34,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18H,14-17,19H2,1H3,(H2,34,35)
InChIKeyFYTICYYABUJOMI-UHFFFAOYSA-N
XLogP3.83
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate (CID 135156034) is methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)ccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is FYTICYYABUJOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-42-28(41)37-16-14-36(15-17-37)25(39)23-18-20(12-13-24(23)30(31,32)33)19-38-26(40)29(35-27(38)34,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18H,14-17,19H2,1H3,(H2,34,35).
What are the key properties of methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 579.58 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 135156034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).