N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide

C29H29FN4O3 — CID 42828191

IUPACN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H29FN4O3/c1-20-4-8-22(9-5-20)26-18-34(25-14-6-21(2)7-15-25)29(31-26)32-27(35)19-33(16-17-37-3)28(36)23-10-12-24(30)13-11-23/h4-15,18H,16-17,19H2,1-3H3,(H,31,32,35)
InChIKeyPPHSITNJZQZUBP-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.02
Rot. Bonds9

About N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide

N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 42828191) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID42828191
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC NameN-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H29FN4O3/c1-20-4-8-22(9-5-20)26-18-34(25-14-6-21(2)7-15-25)29(31-26)32-27(35)19-33(16-17-37-3)28(36)23-10-12-24(30)13-11-23/h4-15,18H,16-17,19H2,1-3H3,(H,31,32,35)
InChIKeyPPHSITNJZQZUBP-UHFFFAOYSA-N
XLogP5.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-{[4-{[4-(2-Hydroxyethyl)piperazin-1-Yl]methyl}-3-(Trifluoromethyl)phenyl]carbamoyl}-2-Methylphenyl)ethynyl]-1-Methyl-1h-Imidazole-2-Carboxamide
CID 24863123
N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 24788668
12-(3-Fluorobenzoyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 44364907
12-(2-Fluorobenzoyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 44364918
5-((5-(4-((4-(2-methoxyethyl)piperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-2-methylphenyl)ethynyl)-1-methyl-1H-imidazole-2-carboxamide
CID 54587257
2-fluoro-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)benzamide
CID 7080296
4-(2-Fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11036546
9-Benzoyl-2-(2-fluorophenyl)-7,8,9,10-tetrahydro-imidazo[1,2-c]pyrido[3,4-e] pyrimidin-5(6H)-one
CID 11760888
8-(4-Fluoro-phenylethynyl)-4-[3-(4-methyl-imidazol-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22224761
4-[8-(4-Morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide
CID 24856513
4-((4-(4-fluorophenyl)-5-(2-((S)-1-phenylethylamino)pyrimidin-4-yl)-1H-imidazol-1-yl)methyl)benzamide
CID 44568361
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CID 44570930

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide (CID 42828191) is N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is PPHSITNJZQZUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-20-4-8-22(9-5-20)26-18-34(25-14-6-21(2)7-15-25)29(31-26)32-27(35)19-33(16-17-37-3)28(36)23-10-12-24(30)13-11-23/h4-15,18H,16-17,19H2,1-3H3,(H,31,32,35).
What are the key properties of N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide?
N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 500.57 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1,4-bis(4-methylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42828191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).