4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide

C25H24ClFN4O4 — CID 146997939

IUPAC4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC2CCOCC2)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C25H24ClFN4O4/c26-20-12-17(27)3-6-19(20)21(32)11-15-1-4-18(5-2-15)31-25(34)23-22(29-14-30-23)24(33)28-13-16-7-9-35-10-8-16/h1-6,12,14,16H,7-11,13H2,(H,28,33)(H,29,30)(H,31,34)
InChIKeyARLSTWGCJMTORR-UHFFFAOYSA-N
MW498.94 g/mol
LogP4.04
Rot. Bonds8

About 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide

4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 146997939) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
PubChem CID146997939
Molecular FormulaC25H24ClFN4O4
Molecular Weight498.94 g/mol
Exact Mass498.15
IUPAC Name4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC2CCOCC2)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C25H24ClFN4O4/c26-20-12-17(27)3-6-19(20)21(32)11-15-1-4-18(5-2-15)31-25(34)23-22(29-14-30-23)24(33)28-13-16-7-9-35-10-8-16/h1-6,12,14,16H,7-11,13H2,(H,28,33)(H,29,30)(H,31,34)
InChIKeyARLSTWGCJMTORR-UHFFFAOYSA-N
XLogP4.04
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-1H-imidazole-4,5-dicarboxamide
CID 159396048
tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 158861986
[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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
CID 145282639
1-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(oxan-4-ylmethyl)imidazole-4,5-dicarboxamide
CID 118419394
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-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 145282625
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
N-[4-[2-(2-chloro-4-methylphenyl)-2-oxoethyl]phenyl]-4-propanoyl-1H-imidazole-5-carboxamide
CID 161261913
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419268
[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite
CID 118424150

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide (CID 146997939) is 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide is O=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCC2CCOCC2)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is ARLSTWGCJMTORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c26-20-12-17(27)3-6-19(20)21(32)11-15-1-4-18(5-2-15)31-25(34)23-22(29-14-30-23)24(33)28-13-16-7-9-35-10-8-16/h1-6,12,14,16H,7-11,13H2,(H,28,33)(H,29,30)(H,31,34).
What are the key properties of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 498.94 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 146997939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).