3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C31H33F4NO4 — CID 23016802

IUPAC3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3c(F)cccc3C(F)(F)F)ccc2CCC(=O)O)c1
InChIInChI=1S/C31H33F4NO4/c1-18(2)12-28(22-14-19(3)13-20(4)15-22)36-30(39)24-16-23(10-8-21(24)9-11-29(37)38)40-17-25-26(31(33,34)35)6-5-7-27(25)32/h5-8,10,13-16,18,28H,9,11-12,17H2,1-4H3,(H,36,39)(H,37,38)
InChIKeyOVZPCLVOKHGUCN-UHFFFAOYSA-N
MW559.60 g/mol
LogP7.57
Rot. Bonds11

About 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23016802) has the molecular formula C31H33F4NO4 and a molecular weight of 559.60 g/mol. Its IUPAC name is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID23016802
Molecular FormulaC31H33F4NO4
Molecular Weight559.60 g/mol
Exact Mass559.23
IUPAC Name3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3c(F)cccc3C(F)(F)F)ccc2CCC(=O)O)c1
InChIInChI=1S/C31H33F4NO4/c1-18(2)12-28(22-14-19(3)13-20(4)15-22)36-30(39)24-16-23(10-8-21(24)9-11-29(37)38)40-17-25-26(31(33,34)35)6-5-7-27(25)32/h5-8,10,13-16,18,28H,9,11-12,17H2,1-4H3,(H,36,39)(H,37,38)
InChIKeyOVZPCLVOKHGUCN-UHFFFAOYSA-N
XLogP7.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 23016802) is 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3c(F)cccc3C(F)(F)F)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is OVZPCLVOKHGUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4NO4/c1-18(2)12-28(22-14-19(3)13-20(4)15-22)36-30(39)24-16-23(10-8-21(24)9-11-29(37)38)40-17-25-26(31(33,34)35)6-5-7-27(25)32/h5-8,10,13-16,18,28H,9,11-12,17H2,1-4H3,(H,36,39)(H,37,38).
What are the key properties of 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 559.60 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).