methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate

C19H14FIN4O4 — CID 118419076

IUPACmethyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2I)cc1
InChIInChI=1S/C19H14FIN4O4/c1-29-19(28)16-15(22-9-23-16)18(27)25-12-5-3-11(4-6-12)24-17(26)13-7-2-10(20)8-14(13)21/h2-9H,1H3,(H,22,23)(H,24,26)(H,25,27)
InChIKeyUHNTURPOXBVMSX-UHFFFAOYSA-N
MW508.25 g/mol
LogP3.44
Rot. Bonds5

About methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate

methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 118419076) has the molecular formula C19H14FIN4O4 and a molecular weight of 508.25 g/mol. Its IUPAC name is methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID118419076
Molecular FormulaC19H14FIN4O4
Molecular Weight508.25 g/mol
Exact Mass508.00
IUPAC Namemethyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2I)cc1
InChIInChI=1S/C19H14FIN4O4/c1-29-19(28)16-15(22-9-23-16)18(27)25-12-5-3-11(4-6-12)24-17(26)13-7-2-10(20)8-14(13)21/h2-9H,1H3,(H,22,23)(H,24,26)(H,25,27)
InChIKeyUHNTURPOXBVMSX-UHFFFAOYSA-N
XLogP3.44
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.25
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate (CID 118419076) is methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2I)cc1.
What is the InChIKey of methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is UHNTURPOXBVMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FIN4O4/c1-29-19(28)16-15(22-9-23-16)18(27)25-12-5-3-11(4-6-12)24-17(26)13-7-2-10(20)8-14(13)21/h2-9H,1H3,(H,22,23)(H,24,26)(H,25,27).
What are the key properties of methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 508.25 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 118419076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).