N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide

C25H31F3N4O4S — CID 90943919

IUPACN-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide
SMILESCCN1CCN=C1c1ccc(CNC(=O)C(C)OCCN(C)S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N4O4S/c1-4-32-14-13-29-23(32)20-11-9-19(10-12-20)17-30-24(33)18(2)36-16-15-31(3)37(34,35)22-8-6-5-7-21(22)25(26,27)28/h5-12,18H,4,13-17H2,1-3H3,(H,30,33)
InChIKeyFPDZWTWFVQGQGE-UHFFFAOYSA-N
MW540.61 g/mol
LogP3.13
Rot. Bonds11

About N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide

N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide (PubChem CID 90943919) has the molecular formula C25H31F3N4O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide.

Molecular Properties

Compound NameN-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide
PubChem CID90943919
Molecular FormulaC25H31F3N4O4S
Molecular Weight540.61 g/mol
Exact Mass540.20
IUPAC NameN-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide
SMILESCCN1CCN=C1c1ccc(CNC(=O)C(C)OCCN(C)S(=O)(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N4O4S/c1-4-32-14-13-29-23(32)20-11-9-19(10-12-20)17-30-24(33)18(2)36-16-15-31(3)37(34,35)22-8-6-5-7-21(22)25(26,27)28/h5-12,18H,4,13-17H2,1-3H3,(H,30,33)
InChIKeyFPDZWTWFVQGQGE-UHFFFAOYSA-N
XLogP3.13
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide?
The IUPAC name of N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide (CID 90943919) is N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide.
What is the SMILES notation for N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide?
The canonical SMILES for N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide is CCN1CCN=C1c1ccc(CNC(=O)C(C)OCCN(C)S(=O)(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide?
The InChIKey is FPDZWTWFVQGQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4S/c1-4-32-14-13-29-23(32)20-11-9-19(10-12-20)17-30-24(33)18(2)36-16-15-31(3)37(34,35)22-8-6-5-7-21(22)25(26,27)28/h5-12,18H,4,13-17H2,1-3H3,(H,30,33).
What are the key properties of N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide?
N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide has a molecular weight of 540.61 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]propanamide is sourced from PubChem (CID 90943919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).