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

C20H17FN4O4 — CID 118419178

IUPACmethyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H17FN4O4/c1-11-9-14(24-19(27)16-17(20(28)29-2)23-10-22-16)7-8-15(11)25-18(26)12-3-5-13(21)6-4-12/h3-10H,1-2H3,(H,22,23)(H,24,27)(H,25,26)
InChIKeyCRCOCPZFULDEDR-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.15
Rot. Bonds5

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

methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 118419178) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID118419178
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Namemethyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H17FN4O4/c1-11-9-14(24-19(27)16-17(20(28)29-2)23-10-22-16)7-8-15(11)25-18(26)12-3-5-13(21)6-4-12/h3-10H,1-2H3,(H,22,23)(H,24,27)(H,25,26)
InChIKeyCRCOCPZFULDEDR-UHFFFAOYSA-N
XLogP3.15
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate (CID 118419178) is methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is CRCOCPZFULDEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-11-9-14(24-19(27)16-17(20(28)29-2)23-10-22-16)7-8-15(11)25-18(26)12-3-5-13(21)6-4-12/h3-10H,1-2H3,(H,22,23)(H,24,27)(H,25,26).
What are the key properties of methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 396.38 g/mol, XLogP of 3.15, 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-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 118419178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).