2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

C20H19F4NO3 — CID 127042146

IUPAC2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H19F4NO3/c1-2-13(19(27)28)9-12-3-5-14(6-4-12)18(26)25-11-15-7-8-16(21)10-17(15)20(22,23)24/h3-8,10,13H,2,9,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyYXMOEHIXSLPFBY-UHFFFAOYSA-N
MW397.37 g/mol
LogP4.43
Rot. Bonds7

About 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 127042146) has the molecular formula C20H19F4NO3 and a molecular weight of 397.37 g/mol. Its IUPAC name is 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID127042146
Molecular FormulaC20H19F4NO3
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC Name2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H19F4NO3/c1-2-13(19(27)28)9-12-3-5-14(6-4-12)18(26)25-11-15-7-8-16(21)10-17(15)20(22,23)24/h3-8,10,13H,2,9,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyYXMOEHIXSLPFBY-UHFFFAOYSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (CID 127042146) is 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is YXMOEHIXSLPFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO3/c1-2-13(19(27)28)9-12-3-5-14(6-4-12)18(26)25-11-15-7-8-16(21)10-17(15)20(22,23)24/h3-8,10,13H,2,9,11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 397.37 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 127042146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).