2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

C20H20F3NO3 — CID 127041523

IUPAC2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H20F3NO3/c1-2-14(19(26)27)10-13-6-5-8-15(11-13)18(25)24-12-16-7-3-4-9-17(16)20(21,22)23/h3-9,11,14H,2,10,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyWWAQGIRDUYUBMU-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.29
Rot. Bonds7

About 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 127041523) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID127041523
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H20F3NO3/c1-2-14(19(26)27)10-13-6-5-8-15(11-13)18(25)24-12-16-7-3-4-9-17(16)20(21,22)23/h3-9,11,14H,2,10,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyWWAQGIRDUYUBMU-UHFFFAOYSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (CID 127041523) is 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is WWAQGIRDUYUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-2-14(19(26)27)10-13-6-5-8-15(11-13)18(25)24-12-16-7-3-4-9-17(16)20(21,22)23/h3-9,11,14H,2,10,12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 379.38 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 127041523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).