3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide

C24H27F3N4O5 — CID 129113322

IUPAC3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide
SMILESCNc1nc(OCCOc2cccc(OC(F)(F)F)c2)n(Cc2ccccc2)c1C(=O)NCCCO
InChIInChI=1S/C24H27F3N4O5/c1-28-21-20(22(33)29-11-6-12-32)31(16-17-7-3-2-4-8-17)23(30-21)35-14-13-34-18-9-5-10-19(15-18)36-24(25,26)27/h2-5,7-10,15,28,32H,6,11-14,16H2,1H3,(H,29,33)
InChIKeyFKFUZPPYGBOKKF-UHFFFAOYSA-N
MW508.50 g/mol
LogP3.44
Rot. Bonds13

About 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide

3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide (PubChem CID 129113322) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide
PubChem CID129113322
Molecular FormulaC24H27F3N4O5
Molecular Weight508.50 g/mol
Exact Mass508.19
IUPAC Name3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide
SMILESCNc1nc(OCCOc2cccc(OC(F)(F)F)c2)n(Cc2ccccc2)c1C(=O)NCCCO
InChIInChI=1S/C24H27F3N4O5/c1-28-21-20(22(33)29-11-6-12-32)31(16-17-7-3-2-4-8-17)23(30-21)35-14-13-34-18-9-5-10-19(15-18)36-24(25,26)27/h2-5,7-10,15,28,32H,6,11-14,16H2,1H3,(H,29,33)
InChIKeyFKFUZPPYGBOKKF-UHFFFAOYSA-N
XLogP3.44
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide?
The IUPAC name of 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide (CID 129113322) is 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide.
What is the SMILES notation for 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide?
The canonical SMILES for 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide is CNc1nc(OCCOc2cccc(OC(F)(F)F)c2)n(Cc2ccccc2)c1C(=O)NCCCO.
What is the InChIKey of 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide?
The InChIKey is FKFUZPPYGBOKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O5/c1-28-21-20(22(33)29-11-6-12-32)31(16-17-7-3-2-4-8-17)23(30-21)35-14-13-34-18-9-5-10-19(15-18)36-24(25,26)27/h2-5,7-10,15,28,32H,6,11-14,16H2,1H3,(H,29,33).
What are the key properties of 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide?
3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 3.44, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-hydroxypropyl)-5-(methylamino)-2-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]imidazole-4-carboxamide is sourced from PubChem (CID 129113322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).