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

C30H32F3NO4 — CID 172797151

IUPAC2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3cc(F)c(F)c(F)c3)ccc2C(C)C(=O)O)c1
InChIInChI=1S/C30H32F3NO4/c1-16(2)8-27(21-10-17(3)9-18(4)11-21)34-29(35)24-14-22(6-7-23(24)19(5)30(36)37)38-15-20-12-25(31)28(33)26(32)13-20/h6-7,9-14,16,19,27H,8,15H2,1-5H3,(H,34,35)(H,36,37)
InChIKeyQJALPTOYVQJZER-UHFFFAOYSA-N
MW527.58 g/mol
LogP7.01
Rot. Bonds10

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

2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 172797151) has the molecular formula C30H32F3NO4 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid
PubChem CID172797151
Molecular FormulaC30H32F3NO4
Molecular Weight527.58 g/mol
Exact Mass527.23
IUPAC Name2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3cc(F)c(F)c(F)c3)ccc2C(C)C(=O)O)c1
InChIInChI=1S/C30H32F3NO4/c1-16(2)8-27(21-10-17(3)9-18(4)11-21)34-29(35)24-14-22(6-7-23(24)19(5)30(36)37)38-15-20-12-25(31)28(33)26(32)13-20/h6-7,9-14,16,19,27H,8,15H2,1-5H3,(H,34,35)(H,36,37)
InChIKeyQJALPTOYVQJZER-UHFFFAOYSA-N
XLogP7.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]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

Related Compounds

N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide
CID 150267915
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-3-[(4-phenylmethoxyphenyl)methoxy]benzamide
CID 141063892
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 23016802
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
CID 142213902
1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107716098
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718926
(1R)-1-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]ethanamine
CID 107718357
N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylbenzamide
CID 150767795

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid (CID 172797151) is 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(OCc3cc(F)c(F)c(F)c3)ccc2C(C)C(=O)O)c1.
What is the InChIKey of 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is QJALPTOYVQJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO4/c1-16(2)8-27(21-10-17(3)9-18(4)11-21)34-29(35)24-14-22(6-7-23(24)19(5)30(36)37)38-15-20-12-25(31)28(33)26(32)13-20/h6-7,9-14,16,19,27H,8,15H2,1-5H3,(H,34,35)(H,36,37).
What are the key properties of 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid?
2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 527.58 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 172797151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).