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

C20H20F3NO4 — CID 127042456

IUPAC2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20F3NO4/c1-2-15(19(26)27)11-13-3-7-16(8-4-13)18(25)24-12-14-5-9-17(10-6-14)28-20(21,22)23/h3-10,15H,2,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyUXMZTVMTKYVXFH-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.17
Rot. Bonds8

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

2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 127042456) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID127042456
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20F3NO4/c1-2-15(19(26)27)11-13-3-7-16(8-4-13)18(25)24-12-14-5-9-17(10-6-14)28-20(21,22)23/h3-10,15H,2,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyUXMZTVMTKYVXFH-UHFFFAOYSA-N
XLogP4.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (CID 127042456) is 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is UXMZTVMTKYVXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-2-15(19(26)27)11-13-3-7-16(8-4-13)18(25)24-12-14-5-9-17(10-6-14)28-20(21,22)23/h3-10,15H,2,11-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 395.38 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 127042456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).