3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C29H29F4NO4 — CID 23017081

IUPAC3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C29H29F4NO4/c1-18(2)14-26(21-10-12-24(25(30)16-21)29(31,32)33)34-28(37)23-15-19(8-9-20(23)11-13-27(35)36)17-38-22-6-4-3-5-7-22/h3-10,12,15-16,18,26H,11,13-14,17H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyWIRJDSFCSUNLAH-UHFFFAOYSA-N
MW531.55 g/mol
LogP6.96
Rot. Bonds11

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

3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017081) has the molecular formula C29H29F4NO4 and a molecular weight of 531.55 g/mol. Its IUPAC name is 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017081
Molecular FormulaC29H29F4NO4
Molecular Weight531.55 g/mol
Exact Mass531.20
IUPAC Name3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C29H29F4NO4/c1-18(2)14-26(21-10-12-24(25(30)16-21)29(31,32)33)34-28(37)23-15-19(8-9-20(23)11-13-27(35)36)17-38-22-6-4-3-5-7-22/h3-10,12,15-16,18,26H,11,13-14,17H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyWIRJDSFCSUNLAH-UHFFFAOYSA-N
XLogP6.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017081) is 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is WIRJDSFCSUNLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4NO4/c1-18(2)14-26(21-10-12-24(25(30)16-21)29(31,32)33)34-28(37)23-15-19(8-9-20(23)11-13-27(35)36)17-38-22-6-4-3-5-7-22/h3-10,12,15-16,18,26H,11,13-14,17H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 531.55 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).