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

C32H33F6NO4 — CID 23017570

IUPAC3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2CCC(=O)O)c1
InChIInChI=1S/C32H33F6NO4/c1-18(2)11-28(23-13-19(3)12-20(4)14-23)39-30(42)26-16-25(9-6-21(26)7-10-29(40)41)43-17-22-5-8-24(31(33,34)35)15-27(22)32(36,37)38/h5-6,8-9,12-16,18,28H,7,10-11,17H2,1-4H3,(H,39,42)(H,40,41)
InChIKeyWRLIEFHKRDZNTJ-UHFFFAOYSA-N
MW609.61 g/mol
LogP8.45
Rot. Bonds11

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

3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23017570) has the molecular formula C32H33F6NO4 and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23017570
Molecular FormulaC32H33F6NO4
Molecular Weight609.61 g/mol
Exact Mass609.23
IUPAC Name3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2CCC(=O)O)c1
InChIInChI=1S/C32H33F6NO4/c1-18(2)11-28(23-13-19(3)12-20(4)14-23)39-30(42)26-16-25(9-6-21(26)7-10-29(40)41)43-17-22-5-8-24(31(33,34)35)15-27(22)32(36,37)38/h5-6,8-9,12-16,18,28H,7,10-11,17H2,1-4H3,(H,39,42)(H,40,41)
InChIKeyWRLIEFHKRDZNTJ-UHFFFAOYSA-N
XLogP8.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23017570) is 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is WRLIEFHKRDZNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6NO4/c1-18(2)11-28(23-13-19(3)12-20(4)14-23)39-30(42)26-16-25(9-6-21(26)7-10-29(40)41)43-17-22-5-8-24(31(33,34)35)15-27(22)32(36,37)38/h5-6,8-9,12-16,18,28H,7,10-11,17H2,1-4H3,(H,39,42)(H,40,41).
What are the key properties of 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 609.61 g/mol, XLogP of 8.45, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).