methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate

C20H16ClFN4O5 — CID 118418950

IUPACmethyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C20H16ClFN4O5/c1-30-15-8-11(25-19(28)16-17(20(29)31-2)24-9-23-16)4-6-14(15)26-18(27)12-5-3-10(22)7-13(12)21/h3-9H,1-2H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyCCSPJZDRBIIYDJ-UHFFFAOYSA-N
MW446.82 g/mol
LogP3.50
Rot. Bonds6

About methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate

methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 118418950) has the molecular formula C20H16ClFN4O5 and a molecular weight of 446.82 g/mol. Its IUPAC name is methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID118418950
Molecular FormulaC20H16ClFN4O5
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Namemethyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C20H16ClFN4O5/c1-30-15-8-11(25-19(28)16-17(20(29)31-2)24-9-23-16)4-6-14(15)26-18(27)12-5-3-10(22)7-13(12)21/h3-9H,1-2H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyCCSPJZDRBIIYDJ-UHFFFAOYSA-N
XLogP3.50
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate with MolForge

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Related Compounds

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419528
2-chloro-4-fluoro-N-[4-(methanesulfonamido)-3-methoxyphenyl]benzamide
CID 37259546
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-[2-(dimethylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118424178
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419458
methyl 2-chloro-5-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 38236031
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methylphenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118424123
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 144936528
4-N-[4-[(2-chlorobenzoyl)amino]-3-fluorophenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424174
4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 123642839
methyl 4-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 6469488
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 145282625

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate (CID 118418950) is methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)c(OC)c1.
What is the InChIKey of methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is CCSPJZDRBIIYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O5/c1-30-15-8-11(25-19(28)16-17(20(29)31-2)24-9-23-16)4-6-14(15)26-18(27)12-5-3-10(22)7-13(12)21/h3-9H,1-2H3,(H,23,24)(H,25,28)(H,26,27).
What are the key properties of methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 446.82 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 118418950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).