2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C31H29Cl3N4O3 — CID 98438252

About 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98438252) has the molecular formula C31H29Cl3N4O3 and a molecular weight of 611.96 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98438252
• Molecular Formula: C31H29Cl3N4O3
• Molecular Weight: 611.96 g/mol
• Exact Mass: 610.13
• IUPAC Name: 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)cc2Cl)cc1C
• InChI: InChI=1S/C31H29Cl3N4O3/c1-19-5-11-24(14-20(19)2)38-17-28(21-6-8-22(32)9-7-21)35-31(38)36-29(39)18-37(16-25-4-3-13-41-25)30(40)26-12-10-23(33)15-27(26)34/h5-12,14-15,17,25H,3-4,13,16,18H2,1-2H3,(H,35,36,39)/t25-/m1/s1
• InChIKey: VRSGHFFGVPXREN-RUZDIDTESA-N
• XLogP: 7.38
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.96
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98438252) is 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(Cl)cc2Cl)cc1C.

What is the InChIKey of 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is VRSGHFFGVPXREN-RUZDIDTESA-N. The full InChI is InChI=1S/C31H29Cl3N4O3/c1-19-5-11-24(14-20(19)2)38-17-28(21-6-8-22(32)9-7-21)35-31(38)36-29(39)18-37(16-25-4-3-13-41-25)30(40)26-12-10-23(33)15-27(26)34/h5-12,14-15,17,25H,3-4,13,16,18H2,1-2H3,(H,35,36,39)/t25-/m1/s1.

What are the key properties of 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 611.96 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98438252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).