3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid

C28H25F5N2O4 — CID 146384066

IUPAC3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid
SMILESCc1cc(C(F)(CF)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N(CCC(=O)O)C(=O)c2ccccc2)c1
InChIInChI=1S/C28H25F5N2O4/c1-17-13-21(27(30,16-29)28(31,32)33)14-18(2)24(17)34-25(38)20-9-6-10-22(15-20)35(12-11-23(36)37)26(39)19-7-4-3-5-8-19/h3-10,13-15H,11-12,16H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyAZQJBJHVRJGFDA-UHFFFAOYSA-N
MW548.51 g/mol
LogP6.37
Rot. Bonds9

About 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid

3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid (PubChem CID 146384066) has the molecular formula C28H25F5N2O4 and a molecular weight of 548.51 g/mol. Its IUPAC name is 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid
PubChem CID146384066
Molecular FormulaC28H25F5N2O4
Molecular Weight548.51 g/mol
Exact Mass548.17
IUPAC Name3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid
SMILESCc1cc(C(F)(CF)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N(CCC(=O)O)C(=O)c2ccccc2)c1
InChIInChI=1S/C28H25F5N2O4/c1-17-13-21(27(30,16-29)28(31,32)33)14-18(2)24(17)34-25(38)20-9-6-10-22(15-20)35(12-11-23(36)37)26(39)19-7-4-3-5-8-19/h3-10,13-15H,11-12,16H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyAZQJBJHVRJGFDA-UHFFFAOYSA-N
XLogP6.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[N-benzoyl-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino]propanoate
CID 88934899
3-[benzoyl(cyano)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;3-[benzoyl(methoxymethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 158140022
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
3-[benzoyl(2-methylsulfonylethyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-N-methylbenzamide
CID 58297480
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-[3-[2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]acetyl]phenyl]benzamide
CID 58297414
methyl 2-[N-benzoyl-3-[[2,6-dimethyl-4-(1,2,3-trifluoropropan-2-yl)phenyl]-methylcarbamoyl]anilino]acetate
CID 146384091
3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
CID 82321079
3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 155683185
methyl 3-[N-(3-benzamidobenzoyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanoate
CID 58297491
N-(2-hydroxyethyl)-N-(3-methylphenyl)benzamide
CID 91297666
3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 87289011
3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide
CID 87301301

Frequently Asked Questions

What is the IUPAC name of 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid?
The IUPAC name of 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid (CID 146384066) is 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid is Cc1cc(C(F)(CF)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N(CCC(=O)O)C(=O)c2ccccc2)c1.
What is the InChIKey of 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid?
The InChIKey is AZQJBJHVRJGFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O4/c1-17-13-21(27(30,16-29)28(31,32)33)14-18(2)24(17)34-25(38)20-9-6-10-22(15-20)35(12-11-23(36)37)26(39)19-7-4-3-5-8-19/h3-10,13-15H,11-12,16H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid?
3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid has a molecular weight of 548.51 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-benzoyl-3-[[2,6-dimethyl-4-(1,1,1,2,3-pentafluoropropan-2-yl)phenyl]carbamoyl]anilino]propanoic acid is sourced from PubChem (CID 146384066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).