2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid

C24H27F3N2O4 — CID 155933879

IUPAC2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
SMILESCCN(CC)C(=O)c1ccc(C(NC(=O)c2ccccc2)C(=O)O)c(CCCC(F)(F)F)c1
InChIInChI=1S/C24H27F3N2O4/c1-3-29(4-2)22(31)18-12-13-19(17(15-18)11-8-14-24(25,26)27)20(23(32)33)28-21(30)16-9-6-5-7-10-16/h5-7,9-10,12-13,15,20H,3-4,8,11,14H2,1-2H3,(H,28,30)(H,32,33)
InChIKeyFHBGXIMBWHMZQX-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.61
Rot. Bonds10

About 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid

2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid (PubChem CID 155933879) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
PubChem CID155933879
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
SMILESCCN(CC)C(=O)c1ccc(C(NC(=O)c2ccccc2)C(=O)O)c(CCCC(F)(F)F)c1
InChIInChI=1S/C24H27F3N2O4/c1-3-29(4-2)22(31)18-12-13-19(17(15-18)11-8-14-24(25,26)27)20(23(32)33)28-21(30)16-9-6-5-7-10-16/h5-7,9-10,12-13,15,20H,3-4,8,11,14H2,1-2H3,(H,28,30)(H,32,33)
InChIKeyFHBGXIMBWHMZQX-UHFFFAOYSA-N
XLogP4.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid with MolForge

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Related Compounds

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N-Benzoyl-DL-phenylalanine
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N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139782
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
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(R)-methyl 3-(2,4-dimethylbenzylamino)-2-(2-(3-(trifluoromethyl)benzamido)acetamido)propanoate
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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The IUPAC name of 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid (CID 155933879) is 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The canonical SMILES for 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid is CCN(CC)C(=O)c1ccc(C(NC(=O)c2ccccc2)C(=O)O)c(CCCC(F)(F)F)c1.
What is the InChIKey of 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The InChIKey is FHBGXIMBWHMZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-3-29(4-2)22(31)18-12-13-19(17(15-18)11-8-14-24(25,26)27)20(23(32)33)28-21(30)16-9-6-5-7-10-16/h5-7,9-10,12-13,15,20H,3-4,8,11,14H2,1-2H3,(H,28,30)(H,32,33).
What are the key properties of 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid has a molecular weight of 464.48 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-[4-(diethylcarbamoyl)-2-(4,4,4-trifluorobutyl)phenyl]acetic acid is sourced from PubChem (CID 155933879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).