methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate

C19H14F2N4O4 — CID 118419200

IUPACmethyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C19H14F2N4O4/c1-29-19(28)16-15(22-9-23-16)18(27)24-12-6-7-14(13(21)8-12)25-17(26)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,22,23)(H,24,27)(H,25,26)
InChIKeyDSCTXNIDQCXBBQ-UHFFFAOYSA-N
MW400.34 g/mol
LogP2.98
Rot. Bonds5

About methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate

methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 118419200) has the molecular formula C19H14F2N4O4 and a molecular weight of 400.34 g/mol. Its IUPAC name is methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID118419200
Molecular FormulaC19H14F2N4O4
Molecular Weight400.34 g/mol
Exact Mass400.10
IUPAC Namemethyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C19H14F2N4O4/c1-29-19(28)16-15(22-9-23-16)18(27)24-12-6-7-14(13(21)8-12)25-17(26)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,22,23)(H,24,27)(H,25,26)
InChIKeyDSCTXNIDQCXBBQ-UHFFFAOYSA-N
XLogP2.98
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate (CID 118419200) is methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(F)c1.
What is the InChIKey of methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is DSCTXNIDQCXBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O4/c1-29-19(28)16-15(22-9-23-16)18(27)24-12-6-7-14(13(21)8-12)25-17(26)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,22,23)(H,24,27)(H,25,26).
What are the key properties of methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 400.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 118419200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).