N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine

C32H38F3N3O4 — CID 19354035

About N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine

N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine (PubChem CID 19354035) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine.

Molecular Properties

• Compound Name: N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine
• PubChem CID: 19354035
• Molecular Formula: C32H38F3N3O4
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine
• SMILES: COc1cc(-c2nc3ccc(OCCN(C(C)C)C(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
• InChI: InChI=1S/C32H38F3N3O4/c1-20(2)37(21(3)4)14-15-42-24-12-13-26-27(18-24)38(19-22-10-8-9-11-25(22)32(33,34)35)31(36-26)23-16-28(39-5)30(41-7)29(17-23)40-6/h8-13,16-18,20-21H,14-15,19H2,1-7H3
• InChIKey: NECMXDCVEVXSKB-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 57.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine?

The IUPAC name of N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine (CID 19354035) is N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine.

What is the SMILES notation for N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine?

The canonical SMILES for N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine is COc1cc(-c2nc3ccc(OCCN(C(C)C)C(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC.

What is the InChIKey of N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine?

The InChIKey is NECMXDCVEVXSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O4/c1-20(2)37(21(3)4)14-15-42-24-12-13-26-27(18-24)38(19-22-10-8-9-11-25(22)32(33,34)35)31(36-26)23-16-28(39-5)30(41-7)29(17-23)40-6/h8-13,16-18,20-21H,14-15,19H2,1-7H3.

What are the key properties of N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine?

N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine has a molecular weight of 585.67 g/mol, XLogP of 7.29, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-N-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxyethyl]propan-2-amine is sourced from PubChem (CID 19354035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).