4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide

C27H30ClFN6O3 — CID 118418927

IUPAC4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
SMILESCCc1nc(C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c(C(=O)NCCN2CCCCC2)[nH]1
InChIInChI=1S/C27H30ClFN6O3/c1-2-22-33-23(26(37)30-12-15-35-13-4-3-5-14-35)24(34-22)27(38)32-19-9-7-18(8-10-19)31-25(36)20-11-6-17(29)16-21(20)28/h6-11,16H,2-5,12-15H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,33,34)
InChIKeyWHHIWUOAYRBHFK-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.48
Rot. Bonds9

About 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 118418927) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
PubChem CID118418927
Molecular FormulaC27H30ClFN6O3
Molecular Weight541.03 g/mol
Exact Mass540.21
IUPAC Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
SMILESCCc1nc(C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c(C(=O)NCCN2CCCCC2)[nH]1
InChIInChI=1S/C27H30ClFN6O3/c1-2-22-33-23(26(37)30-12-15-35-13-4-3-5-14-35)24(34-22)27(38)32-19-9-7-18(8-10-19)31-25(36)20-11-6-17(29)16-21(20)28/h6-11,16H,2-5,12-15H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,33,34)
InChIKeyWHHIWUOAYRBHFK-UHFFFAOYSA-N
XLogP4.48
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419458
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 43600269
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite
CID 118424150
4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide
CID 118775045
4-N-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419131
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
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide (CID 118418927) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide is CCc1nc(C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c(C(=O)NCCN2CCCCC2)[nH]1.
What is the InChIKey of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is WHHIWUOAYRBHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-2-22-33-23(26(37)30-12-15-35-13-4-3-5-14-35)24(34-22)27(38)32-19-9-7-18(8-10-19)31-25(36)20-11-6-17(29)16-21(20)28/h6-11,16H,2-5,12-15H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,33,34).
What are the key properties of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 541.03 g/mol, XLogP of 4.48, 9 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]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118418927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).