4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide

C23H23F3N2O3 — CID 42937852

IUPAC4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C(C)C)cc1
InChIInChI=1S/C23H23F3N2O3/c1-15(2)20(28-21(29)17-9-11-19(31-3)12-10-17)22(30)27-13-5-7-16-6-4-8-18(14-16)23(24,25)26/h4,6,8-12,14-15,20H,13H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyFSNNVXXTCMNBPB-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.64
Rot. Bonds6

About 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide

4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide (PubChem CID 42937852) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide
PubChem CID42937852
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C(C)C)cc1
InChIInChI=1S/C23H23F3N2O3/c1-15(2)20(28-21(29)17-9-11-19(31-3)12-10-17)22(30)27-13-5-7-16-6-4-8-18(14-16)23(24,25)26/h4,6,8-12,14-15,20H,13H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyFSNNVXXTCMNBPB-UHFFFAOYSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide (CID 42937852) is 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide is COc1ccc(C(=O)NC(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide?
The InChIKey is FSNNVXXTCMNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-15(2)20(28-21(29)17-9-11-19(31-3)12-10-17)22(30)27-13-5-7-16-6-4-8-18(14-16)23(24,25)26/h4,6,8-12,14-15,20H,13H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide?
4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide has a molecular weight of 432.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-methyl-1-oxo-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]butan-2-yl]benzamide is sourced from PubChem (CID 42937852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).