N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide

C23H22ClF2N3O4 — CID 90061982

IUPACN-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2nc(-c3ccc(F)c(Cl)c3)c(C)n2C)ccc1OCCF
InChIInChI=1S/C23H22ClF2N3O4/c1-13-21(14-4-6-17(26)16(24)10-14)28-22(29(13)2)18(30)12-27-23(31)15-5-7-19(33-9-8-25)20(11-15)32-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,31)
InChIKeyBMYPZHKUAUNCBW-UHFFFAOYSA-N
MW477.90 g/mol
LogP4.16
Rot. Bonds9

About N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide

N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide (PubChem CID 90061982) has the molecular formula C23H22ClF2N3O4 and a molecular weight of 477.90 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
PubChem CID90061982
Molecular FormulaC23H22ClF2N3O4
Molecular Weight477.90 g/mol
Exact Mass477.13
IUPAC NameN-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)c2nc(-c3ccc(F)c(Cl)c3)c(C)n2C)ccc1OCCF
InChIInChI=1S/C23H22ClF2N3O4/c1-13-21(14-4-6-17(26)16(24)10-14)28-22(29(13)2)18(30)12-27-23(31)15-5-7-19(33-9-8-25)20(11-15)32-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,31)
InChIKeyBMYPZHKUAUNCBW-UHFFFAOYSA-N
XLogP4.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide (CID 90061982) is N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)c2nc(-c3ccc(F)c(Cl)c3)c(C)n2C)ccc1OCCF.
What is the InChIKey of N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
The InChIKey is BMYPZHKUAUNCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O4/c1-13-21(14-4-6-17(26)16(24)10-14)28-22(29(13)2)18(30)12-27-23(31)15-5-7-19(33-9-8-25)20(11-15)32-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,31).
What are the key properties of N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide?
N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide has a molecular weight of 477.90 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chloro-4-fluorophenyl)-1,5-dimethylimidazol-2-yl]-2-oxoethyl]-4-(2-fluoroethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).