3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid

C29H23F6NO6S — CID 147122319

IUPAC3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(SC(F)(F)F)cc2)C(=O)c2ccc(COC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H23F6NO6S/c30-28(31,32)42-16-17-1-3-20(4-2-17)26(40)23(15-24(37)19-9-11-22(12-10-19)43-29(33,34)35)18-5-7-21(8-6-18)27(41)36-14-13-25(38)39/h1-12,23H,13-16H2,(H,36,41)(H,38,39)
InChIKeyBOPQSQFUZMTBDN-UHFFFAOYSA-N
MW627.56 g/mol
LogP6.78
Rot. Bonds13

About 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 147122319) has the molecular formula C29H23F6NO6S and a molecular weight of 627.56 g/mol. Its IUPAC name is 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
PubChem CID147122319
Molecular FormulaC29H23F6NO6S
Molecular Weight627.56 g/mol
Exact Mass627.12
IUPAC Name3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(SC(F)(F)F)cc2)C(=O)c2ccc(COC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H23F6NO6S/c30-28(31,32)42-16-17-1-3-20(4-2-17)26(40)23(15-24(37)19-9-11-22(12-10-19)43-29(33,34)35)18-5-7-21(8-6-18)27(41)36-14-13-25(38)39/h1-12,23H,13-16H2,(H,36,41)(H,38,39)
InChIKeyBOPQSQFUZMTBDN-UHFFFAOYSA-N
XLogP6.78
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.56
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
CID 67765425
3-[[4-[4-[4-(1-methylcycloprop-2-en-1-yl)phenyl]-1,4-dioxo-1-(4-phenylphenyl)butan-2-yl]benzoyl]amino]propanoic acid
CID 142910992
N-(2-phenylethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 24654315
N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 30598296
3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid
CID 23508894
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496521
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
CID 59125594
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742387

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid (CID 147122319) is 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(SC(F)(F)F)cc2)C(=O)c2ccc(COC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is BOPQSQFUZMTBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6NO6S/c30-28(31,32)42-16-17-1-3-20(4-2-17)26(40)23(15-24(37)19-9-11-22(12-10-19)43-29(33,34)35)18-5-7-21(8-6-18)27(41)36-14-13-25(38)39/h1-12,23H,13-16H2,(H,36,41)(H,38,39).
What are the key properties of 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 627.56 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 147122319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).