3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

C29H28F3NO4 — CID 175732734

IUPAC3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1C1CC(C(=O)O)C1
InChIInChI=1S/C29H28F3NO4/c1-17-12-23(37-11-10-19-6-4-3-5-7-19)13-18(2)26(17)27(34)33-25-16-22(29(30,31)32)8-9-24(25)20-14-21(15-20)28(35)36/h3-9,12-13,16,20-21H,10-11,14-15H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyYFUKIRYOOBSWNQ-UHFFFAOYSA-N
MW511.54 g/mol
LogP6.77
Rot. Bonds8

About 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 175732734) has the molecular formula C29H28F3NO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID175732734
Molecular FormulaC29H28F3NO4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Name3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1C1CC(C(=O)O)C1
InChIInChI=1S/C29H28F3NO4/c1-17-12-23(37-11-10-19-6-4-3-5-7-19)13-18(2)26(17)27(34)33-25-16-22(29(30,31)32)8-9-24(25)20-14-21(15-20)28(35)36/h3-9,12-13,16,20-21H,10-11,14-15H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyYFUKIRYOOBSWNQ-UHFFFAOYSA-N
XLogP6.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451534
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
CID 155451798
3-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 155451518
N-[5-cyclopropyl-2-(trifluoromethyl)phenyl]-4-[2-(2-fluorophenyl)ethoxy]-2,6-dimethylbenzamide
CID 175747505
4-[2-(2-fluoro-4-methylphenyl)ethoxy]-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 167140918
cis-(1R,2S)-2-[3-[(4-hexoxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155748127
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(3-phenylpropyl)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 155451853
3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844584
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
N-(4-benzamido-3-methylphenyl)-3-(2-phenylethoxy)benzamide
CID 54781723
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid (CID 175732734) is 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid is Cc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1C1CC(C(=O)O)C1.
What is the InChIKey of 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is YFUKIRYOOBSWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO4/c1-17-12-23(37-11-10-19-6-4-3-5-7-19)13-18(2)26(17)27(34)33-25-16-22(29(30,31)32)8-9-24(25)20-14-21(15-20)28(35)36/h3-9,12-13,16,20-21H,10-11,14-15H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 511.54 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 175732734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).