4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide

C27H32ClFN6O3 — CID 123671159

IUPAC4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide
SMILESCCN(CC)CCCC(C)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C27H32ClFN6O3/c1-4-35(5-2)14-6-7-17(3)32-26(37)23-24(31-16-30-23)27(38)34-20-11-9-19(10-12-20)33-25(36)21-13-8-18(29)15-22(21)28/h8-13,15-17H,4-7,14H2,1-3H3,(H,30,31)(H,32,37)(H,33,36)(H,34,38)
InChIKeyVBPXNPISFQFWRL-UHFFFAOYSA-N
MW543.04 g/mol
LogP4.95
Rot. Bonds12

About 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 123671159) has the molecular formula C27H32ClFN6O3 and a molecular weight of 543.04 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide
PubChem CID123671159
Molecular FormulaC27H32ClFN6O3
Molecular Weight543.04 g/mol
Exact Mass542.22
IUPAC Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide
SMILESCCN(CC)CCCC(C)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C27H32ClFN6O3/c1-4-35(5-2)14-6-7-17(3)32-26(37)23-24(31-16-30-23)27(38)34-20-11-9-19(10-12-20)33-25(36)21-13-8-18(29)15-22(21)28/h8-13,15-17H,4-7,14H2,1-3H3,(H,30,31)(H,32,37)(H,33,36)(H,34,38)
InChIKeyVBPXNPISFQFWRL-UHFFFAOYSA-N
XLogP4.95
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
CID 145282639
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-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide
CID 161064156
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 145282625
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-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419268
4-N-[4-[(2,4-dichlorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424076
4-N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424117
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-(2-fluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 153025754
methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 118418950

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide (CID 123671159) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide is CCN(CC)CCCC(C)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is VBPXNPISFQFWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O3/c1-4-35(5-2)14-6-7-17(3)32-26(37)23-24(31-16-30-23)27(38)34-20-11-9-19(10-12-20)33-25(36)21-13-8-18(29)15-22(21)28/h8-13,15-17H,4-7,14H2,1-3H3,(H,30,31)(H,32,37)(H,33,36)(H,34,38).
What are the key properties of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 543.04 g/mol, XLogP of 4.95, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 123671159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).