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

C32H33F6NO4 — CID 23017676

IUPAC3-[4-[[2,5-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(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)ccc2CCC(=O)O)c1
InChIInChI=1S/C32H33F6NO4/c1-18(2)11-28(22-13-19(3)12-20(4)14-22)39-30(42)26-16-25(8-5-21(26)6-10-29(40)41)43-17-23-15-24(31(33,34)35)7-9-27(23)32(36,37)38/h5,7-9,12-16,18,28H,6,10-11,17H2,1-4H3,(H,39,42)(H,40,41)
InChIKeyRENFVKBGOQMNEB-UHFFFAOYSA-N
MW609.61 g/mol
LogP8.45
Rot. Bonds11

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

3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23017676) has the molecular formula C32H33F6NO4 and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23017676
Molecular FormulaC32H33F6NO4
Molecular Weight609.61 g/mol
Exact Mass609.23
IUPAC Name3-[4-[[2,5-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(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)ccc2CCC(=O)O)c1
InChIInChI=1S/C32H33F6NO4/c1-18(2)11-28(22-13-19(3)12-20(4)14-22)39-30(42)26-16-25(8-5-21(26)6-10-29(40)41)43-17-23-15-24(31(33,34)35)7-9-27(23)32(36,37)38/h5,7-9,12-16,18,28H,6,10-11,17H2,1-4H3,(H,39,42)(H,40,41)
InChIKeyRENFVKBGOQMNEB-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23017676) is 3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2,5-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(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is RENFVKBGOQMNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6NO4/c1-18(2)11-28(22-13-19(3)12-20(4)14-22)39-30(42)26-16-25(8-5-21(26)6-10-29(40)41)43-17-23-15-24(31(33,34)35)7-9-27(23)32(36,37)38/h5,7-9,12-16,18,28H,6,10-11,17H2,1-4H3,(H,39,42)(H,40,41).
What are the key properties of 3-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[[2,5-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-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).