5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

C20H18ClF3N4O4 — CID 41082791

About 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 41082791) has the molecular formula C20H18ClF3N4O4 and a molecular weight of 470.84 g/mol. Its IUPAC name is 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
• PubChem CID: 41082791
• Molecular Formula: C20H18ClF3N4O4
• Molecular Weight: 470.84 g/mol
• Exact Mass: 470.10
• IUPAC Name: 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
• SMILES: COc1cc(OC)cc([C@H](Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c2nccn2C)c1
• InChI: InChI=1S/C20H18ClF3N4O4/c1-27-5-4-25-19(27)18(11-6-12(31-2)8-13(7-11)32-3)26-16-10-15(21)14(20(22,23)24)9-17(16)28(29)30/h4-10,18,26H,1-3H3/t18-/m0/s1
• InChIKey: UJCATTBTCZDCEH-SFHVURJKSA-N
• XLogP: 5.22
• TPSA: 91.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.84
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?

The IUPAC name of 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 41082791) is 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?

The canonical SMILES for 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(OC)cc([C@H](Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])c2nccn2C)c1.

What is the InChIKey of 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?

The InChIKey is UJCATTBTCZDCEH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4/c1-27-5-4-25-19(27)18(11-6-12(31-2)8-13(7-11)32-3)26-16-10-15(21)14(20(22,23)24)9-17(16)28(29)30/h4-10,18,26H,1-3H3/t18-/m0/s1.

What are the key properties of 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?

5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 470.84 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 41082791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).