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

C21H17ClF2N4O3 — CID 153025754

IUPAC4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCF)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClF2N4O3/c22-16-10-13(24)3-6-15(16)17(29)9-12-1-4-14(5-2-12)28-21(31)19-18(26-11-27-19)20(30)25-8-7-23/h1-6,10-11H,7-9H2,(H,25,30)(H,26,27)(H,28,31)
InChIKeyVCVAYFULFZYHSI-UHFFFAOYSA-N
MW446.84 g/mol
LogP3.58
Rot. Bonds8

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

4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 153025754) has the molecular formula C21H17ClF2N4O3 and a molecular weight of 446.84 g/mol. Its IUPAC name is 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
PubChem CID153025754
Molecular FormulaC21H17ClF2N4O3
Molecular Weight446.84 g/mol
Exact Mass446.10
IUPAC Name4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCF)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClF2N4O3/c22-16-10-13(24)3-6-15(16)17(29)9-12-1-4-14(5-2-12)28-21(31)19-18(26-11-27-19)20(30)25-8-7-23/h1-6,10-11H,7-9H2,(H,25,30)(H,26,27)(H,28,31)
InChIKeyVCVAYFULFZYHSI-UHFFFAOYSA-N
XLogP3.58
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(oxan-4-ylmethyl)-1H-imidazole-4,5-dicarboxamide
CID 146997939
tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 158861986
4-N-[6-[(2-chloro-4-fluorobenzoyl)amino]-3-pyridinyl]-5-N-[2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 123642839
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
CID 145282639
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]-3-methylphenyl]-5-N-[2-(dimethylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118424178
5-N-[2-(azetidin-1-yl)ethyl]-4-N-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]-1H-imidazole-4,5-dicarboxamide
CID 160796157
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide (CID 153025754) is 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide is O=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCF)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is VCVAYFULFZYHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3/c22-16-10-13(24)3-6-15(16)17(29)9-12-1-4-14(5-2-12)28-21(31)19-18(26-11-27-19)20(30)25-8-7-23/h1-6,10-11H,7-9H2,(H,25,30)(H,26,27)(H,28,31).
What are the key properties of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 446.84 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 153025754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).