4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid

C63H49Cl2F6N11O5 — CID 159795916

About 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid

4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid (PubChem CID 159795916) has the molecular formula C63H49Cl2F6N11O5 and a molecular weight of 1225.05 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid
• PubChem CID: 159795916
• Molecular Formula: C63H49Cl2F6N11O5
• Molecular Weight: 1225.05 g/mol
• Exact Mass: 1223.32
• IUPAC Name: 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid
• SMILES: COC(=O)c1ccc(C)c(-c2cnc(-c3cccnc3)[nH]2)c1.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1cnc(-c2cccnc2)[nH]1.Cc1ccc(C(=O)O)cc1-c1cnc(-c2cccnc2)[nH]1.Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H16ClF3N4O.C17H15N3O2.C16H13N3O2.C7H5ClF3N/c1-13-4-5-14(22(32)30-16-6-7-19(24)18(10-16)23(25,26)27)9-17(13)20-12-29-21(31-20)15-3-2-8-28-11-15;1-11-5-6-12(17(21)22-2)8-14(11)15-10-19-16(20-15)13-4-3-7-18-9-13;1-10-4-5-11(16(20)21)7-13(10)14-9-18-15(19-14)12-3-2-6-17-8-12;8-6-2-1-4(12)3-5(6)7(9,10)11/h2-12H,1H3,(H,29,31)(H,30,32);3-10H,1-2H3,(H,19,20);2-9H,1H3,(H,18,19)(H,20,21);1-3H,12H2
• InChIKey: NJECGHNPMUPEHN-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 243.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1225.05
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid?

The IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid (CID 159795916) is 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid.

What is the SMILES notation for 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid?

The canonical SMILES for 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid is COC(=O)c1ccc(C)c(-c2cnc(-c3cccnc3)[nH]2)c1.Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1cnc(-c2cccnc2)[nH]1.Cc1ccc(C(=O)O)cc1-c1cnc(-c2cccnc2)[nH]1.Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid?

The InChIKey is NJECGHNPMUPEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O.C17H15N3O2.C16H13N3O2.C7H5ClF3N/c1-13-4-5-14(22(32)30-16-6-7-19(24)18(10-16)23(25,26)27)9-17(13)20-12-29-21(31-20)15-3-2-8-28-11-15;1-11-5-6-12(17(21)22-2)8-14(11)15-10-19-16(20-15)13-4-3-7-18-9-13;1-10-4-5-11(16(20)21)7-13(10)14-9-18-15(19-14)12-3-2-6-17-8-12;8-6-2-1-4(12)3-5(6)7(9,10)11/h2-12H,1H3,(H,29,31)(H,30,32);3-10H,1-2H3,(H,19,20);2-9H,1H3,(H,18,19)(H,20,21);1-3H,12H2.

What are the key properties of 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid?

4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid has a molecular weight of 1225.05 g/mol, XLogP of 15.69, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid is sourced from PubChem (CID 159795916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).