3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide

C24H24ClF3N4O4 — CID 129111945

About 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide

3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide (PubChem CID 129111945) has the molecular formula C24H24ClF3N4O4 and a molecular weight of 524.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
• PubChem CID: 129111945
• Molecular Formula: C24H24ClF3N4O4
• Molecular Weight: 524.93 g/mol
• Exact Mass: 524.14
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
• SMILES: CNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCC1(CO)CC1
• InChI: InChI=1S/C24H24ClF3N4O4/c1-29-20-19(21(34)30-13-23(14-33)9-10-23)32(12-15-5-7-16(25)8-6-15)22(31-20)35-17-3-2-4-18(11-17)36-24(26,27)28/h2-8,11,29,33H,9-10,12-14H2,1H3,(H,30,34)
• InChIKey: IIXOYWILQUCQKR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide (CID 129111945) is 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide.

What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide is CNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCC1(CO)CC1.

What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?

The InChIKey is IIXOYWILQUCQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4/c1-29-20-19(21(34)30-13-23(14-33)9-10-23)32(12-15-5-7-16(25)8-6-15)22(31-20)35-17-3-2-4-18(11-17)36-24(26,27)28/h2-8,11,29,33H,9-10,12-14H2,1H3,(H,30,34).

What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?

3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide has a molecular weight of 524.93 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide is sourced from PubChem (CID 129111945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).