N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide

C30H31ClFN5O2 — CID 42826521

About N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide

N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide (PubChem CID 42826521) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
• PubChem CID: 42826521
• Molecular Formula: C30H31ClFN5O2
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.22
• IUPAC Name: N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
• SMILES: Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(CCN(C)C)C(=O)c2ccccc2F)cc1C
• InChI: InChI=1S/C30H31ClFN5O2/c1-20-9-14-24(17-21(20)2)37-18-27(22-10-12-23(31)13-11-22)33-30(37)34-28(38)19-36(16-15-35(3)4)29(39)25-7-5-6-8-26(25)32/h5-14,17-18H,15-16,19H2,1-4H3,(H,33,34,38)
• InChIKey: GIABCTQCZWQJSU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?

The IUPAC name of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide (CID 42826521) is N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide.

What is the SMILES notation for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?

The canonical SMILES for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide is Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(CCN(C)C)C(=O)c2ccccc2F)cc1C.

What is the InChIKey of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?

The InChIKey is GIABCTQCZWQJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-20-9-14-24(17-21(20)2)37-18-27(22-10-12-23(31)13-11-22)33-30(37)34-28(38)19-36(16-15-35(3)4)29(39)25-7-5-6-8-26(25)32/h5-14,17-18H,15-16,19H2,1-4H3,(H,33,34,38).

What are the key properties of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?

N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide has a molecular weight of 548.06 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 42826521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).