4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide

C27H25F2N5O3 — CID 25216432

About 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide

4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 25216432) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide
• PubChem CID: 25216432
• Molecular Formula: C27H25F2N5O3
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.19
• IUPAC Name: 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide
• SMILES: NCc1ccc(C(=O)NC(Cc2cccc(OC(F)F)c2)c2ncc(-c3ccc(C(N)=O)cc3)[nH]2)cc1
• InChI: InChI=1S/C27H25F2N5O3/c28-27(29)37-21-3-1-2-17(12-21)13-22(34-26(36)20-6-4-16(14-30)5-7-20)25-32-15-23(33-25)18-8-10-19(11-9-18)24(31)35/h1-12,15,22,27H,13-14,30H2,(H2,31,35)(H,32,33)(H,34,36)
• InChIKey: NLJQRIVEPGRKTK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 136.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide?

The IUPAC name of 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide (CID 25216432) is 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide.

What is the SMILES notation for 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide?

The canonical SMILES for 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide is NCc1ccc(C(=O)NC(Cc2cccc(OC(F)F)c2)c2ncc(-c3ccc(C(N)=O)cc3)[nH]2)cc1.

What is the InChIKey of 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide?

The InChIKey is NLJQRIVEPGRKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c28-27(29)37-21-3-1-2-17(12-21)13-22(34-26(36)20-6-4-16(14-30)5-7-20)25-32-15-23(33-25)18-8-10-19(11-9-18)24(31)35/h1-12,15,22,27H,13-14,30H2,(H2,31,35)(H,32,33)(H,34,36).

What are the key properties of 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide?

4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 505.53 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 25216432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).