3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C29H30F3NO4 — CID 23017621

IUPAC3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H30F3NO4/c1-19(2)16-26(22-10-13-23(14-11-22)29(30,31)32)33-28(36)25-17-20(8-9-21(25)12-15-27(34)35)18-37-24-6-4-3-5-7-24/h3-11,13-14,17,19,26H,12,15-16,18H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyPUGHDSORZNLDBF-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.82
Rot. Bonds11

About 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017621) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017621
Molecular FormulaC29H30F3NO4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Name3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H30F3NO4/c1-19(2)16-26(22-10-13-23(14-11-22)29(30,31)32)33-28(36)25-17-20(8-9-21(25)12-15-27(34)35)18-37-24-6-4-3-5-7-24/h3-11,13-14,17,19,26H,12,15-16,18H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyPUGHDSORZNLDBF-UHFFFAOYSA-N
XLogP6.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017621) is 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is PUGHDSORZNLDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-19(2)16-26(22-10-13-23(14-11-22)29(30,31)32)33-28(36)25-17-20(8-9-21(25)12-15-27(34)35)18-37-24-6-4-3-5-7-24/h3-11,13-14,17,19,26H,12,15-16,18H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 513.56 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-methyl-1-[4-(trifluoromethyl)phenyl]butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).