2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide

C23H27F3N2O4 — CID 60615607

IUPAC2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide
SMILESCOc1cc(CCC(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-15(2)13-27-22(30)17-6-4-5-7-18(17)28-21(29)11-9-16-8-10-19(20(12-16)31-3)32-14-23(24,25)26/h4-8,10,12,15H,9,11,13-14H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyMIKJZKSUIWKPJX-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.59
Rot. Bonds10

About 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide

2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide (PubChem CID 60615607) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide
PubChem CID60615607
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide
SMILESCOc1cc(CCC(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1OCC(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-15(2)13-27-22(30)17-6-4-5-7-18(17)28-21(29)11-9-16-8-10-19(20(12-16)31-3)32-14-23(24,25)26/h4-8,10,12,15H,9,11,13-14H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyMIKJZKSUIWKPJX-UHFFFAOYSA-N
XLogP4.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoylamino]benzamide
CID 28579202
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
N-(4-methoxy-3-pyridinyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 60615637
3,4-dimethoxy-N-[2-(2-methylpropylcarbamoyl)phenyl]benzamide
CID 18089928
(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
CID 97234320
N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
CID 120568721
2-[3-(3,4-diethoxyphenyl)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 99958293
3-(4-ethoxy-3-methoxyphenyl)-N-(2-methylpropyl)propanamide
CID 19221699
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55318028
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
CID 51131042
ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
CID 52507615

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide (CID 60615607) is 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide is COc1cc(CCC(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1OCC(F)(F)F.
What is the InChIKey of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is MIKJZKSUIWKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-15(2)13-27-22(30)17-6-4-5-7-18(17)28-21(29)11-9-16-8-10-19(20(12-16)31-3)32-14-23(24,25)26/h4-8,10,12,15H,9,11,13-14H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide?
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 452.47 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 60615607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).