[1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C16H14F2N4O4 — CID 18145311

IUPAC[1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(OCc1nccn1C(F)F)c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C16H14F2N4O4/c17-15(18)21-6-5-19-12(21)9-26-14(24)11-4-2-1-3-10(11)8-22-13(23)7-20-16(22)25/h1-6,15H,7-9H2,(H,20,25)
InChIKeyPTYPXKCRMFBFLQ-UHFFFAOYSA-N
MW364.31 g/mol
LogP1.69
Rot. Bonds6

About [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 18145311) has the molecular formula C16H14F2N4O4 and a molecular weight of 364.31 g/mol. Its IUPAC name is [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID18145311
Molecular FormulaC16H14F2N4O4
Molecular Weight364.31 g/mol
Exact Mass364.10
IUPAC Name[1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(OCc1nccn1C(F)F)c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C16H14F2N4O4/c17-15(18)21-6-5-19-12(21)9-26-14(24)11-4-2-1-3-10(11)8-22-13(23)7-20-16(22)25/h1-6,15H,7-9H2,(H,20,25)
InChIKeyPTYPXKCRMFBFLQ-UHFFFAOYSA-N
XLogP1.69
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[1-(Difluoromethyl)imidazol-2-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 40087680
methyl 4-[[2-butyl-5-[(Z)-[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 19919867
2-amino-2-methyl-N-[1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711070
2-amino-N-[1-[[1-[2-(dimethylamino)-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20711094
tert-butyl N-[2-methyl-1-oxo-1-[[1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
CID 20711479
2-[[1-(1-Ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
CID 54042178
Methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 54527915
2-amino-N-[(2R)-1-[[1-[2-(dimethylamino)-2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 59102966
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
CID 59102972
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 59103167
2-amino-2-methyl-N-[1-oxo-1-[[1-[2-oxo-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;1-methylpyrrolidine
CID 141941967
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-[2-oxo-2-pyrrolidin-1-yl-1-[2-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
CID 162321735

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 18145311) is [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is O=C(OCc1nccn1C(F)F)c1ccccc1CN1C(=O)CNC1=O.
What is the InChIKey of [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is PTYPXKCRMFBFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O4/c17-15(18)21-6-5-19-12(21)9-26-14(24)11-4-2-1-3-10(11)8-22-13(23)7-20-16(22)25/h1-6,15H,7-9H2,(H,20,25).
What are the key properties of [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 364.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)imidazol-2-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 18145311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).