methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate

C18H17F3N2O4 — CID 16763902

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C(=O)Nc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-23(16(25)22-13-6-4-3-5-7-13)14-10-8-12(9-11-14)17(26,15(24)27-2)18(19,20)21/h3-11,26H,1-2H3,(H,22,25)
InChIKeyPTVTVOXBCWOETJ-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.28
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate (PubChem CID 16763902) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
PubChem CID16763902
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C(=O)Nc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-23(16(25)22-13-6-4-3-5-7-13)14-10-8-12(9-11-14)17(26,15(24)27-2)18(19,20)21/h3-11,26H,1-2H3,(H,22,25)
InChIKeyPTVTVOXBCWOETJ-UHFFFAOYSA-N
XLogP3.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate (CID 16763902) is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate is COC(=O)C(O)(c1ccc(N(C)C(=O)Nc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate?
The InChIKey is PTVTVOXBCWOETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-23(16(25)22-13-6-4-3-5-7-13)14-10-8-12(9-11-14)17(26,15(24)27-2)18(19,20)21/h3-11,26H,1-2H3,(H,22,25).
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate has a molecular weight of 382.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate is sourced from PubChem (CID 16763902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).