4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide

C26H25ClF4N6O4 — CID 118419458

IUPAC4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN2CCCCC2)cc1OC(F)(F)F)c1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClF4N6O4/c27-18-12-15(28)4-6-17(18)23(38)36-19-7-5-16(13-20(19)41-26(29,30)31)35-25(40)22-21(33-14-34-22)24(39)32-8-11-37-9-2-1-3-10-37/h4-7,12-14H,1-3,8-11H2,(H,32,39)(H,33,34)(H,35,40)(H,36,38)
InChIKeyAQAXIIIGJSKWMW-UHFFFAOYSA-N
MW596.97 g/mol
LogP4.82
Rot. Bonds9

About 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 118419458) has the molecular formula C26H25ClF4N6O4 and a molecular weight of 596.97 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
PubChem CID118419458
Molecular FormulaC26H25ClF4N6O4
Molecular Weight596.97 g/mol
Exact Mass596.16
IUPAC Name4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN2CCCCC2)cc1OC(F)(F)F)c1ccc(F)cc1Cl
InChIInChI=1S/C26H25ClF4N6O4/c27-18-12-15(28)4-6-17(18)23(38)36-19-7-5-16(13-20(19)41-26(29,30)31)35-25(40)22-21(33-14-34-22)24(39)32-8-11-37-9-2-1-3-10-37/h4-7,12-14H,1-3,8-11H2,(H,32,39)(H,33,34)(H,35,40)(H,36,38)
InChIKeyAQAXIIIGJSKWMW-UHFFFAOYSA-N
XLogP4.82
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.97
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]-3-(trifluoromethoxy)phenyl]-5-N-(2,2,2-trifluoroethyl)-1H-imidazole-4,5-dicarboxamide
CID 118419528
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
[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-(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
methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 118418950
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]phenyl]-2-ethyl-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide
CID 118418927
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
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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide (CID 118419458) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-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]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide is O=C(Nc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCN2CCCCC2)cc1OC(F)(F)F)c1ccc(F)cc1Cl.
What is the InChIKey of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is AQAXIIIGJSKWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N6O4/c27-18-12-15(28)4-6-17(18)23(38)36-19-7-5-16(13-20(19)41-26(29,30)31)35-25(40)22-21(33-14-34-22)24(39)32-8-11-37-9-2-1-3-10-37/h4-7,12-14H,1-3,8-11H2,(H,32,39)(H,33,34)(H,35,40)(H,36,38).
What are the key properties of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide?
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 596.97 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]-3-(trifluoromethoxy)phenyl]-5-N-(2-piperidin-1-ylethyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).