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

C34H28F3NO6 — CID 67765425

IUPAC3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(CC(F)(F)F)cc2)cc1
InChIInChI=1S/C34H28F3NO6/c35-34(36,37)21-22-6-8-25(9-7-22)32(42)29(23-10-12-26(13-11-23)33(43)38-19-18-31(40)41)20-30(39)24-14-16-28(17-15-24)44-27-4-2-1-3-5-27/h1-17,29H,18-21H2,(H,38,43)(H,40,41)
InChIKeyWJFQLRYQJPWNFB-UHFFFAOYSA-N
MW603.59 g/mol
LogP7.03
Rot. Bonds13

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

3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 67765425) has the molecular formula C34H28F3NO6 and a molecular weight of 603.59 g/mol. Its IUPAC name is 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
PubChem CID67765425
Molecular FormulaC34H28F3NO6
Molecular Weight603.59 g/mol
Exact Mass603.19
IUPAC Name3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(CC(F)(F)F)cc2)cc1
InChIInChI=1S/C34H28F3NO6/c35-34(36,37)21-22-6-8-25(9-7-22)32(42)29(23-10-12-26(13-11-23)33(43)38-19-18-31(40)41)20-30(39)24-14-16-28(17-15-24)44-27-4-2-1-3-5-27/h1-17,29H,18-21H2,(H,38,43)(H,40,41)
InChIKeyWJFQLRYQJPWNFB-UHFFFAOYSA-N
XLogP7.03
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[4-(4-butan-2-ylphenyl)-4-oxo-2-(3-phenoxyphenyl)butanoyl]benzoyl]amino]propanoic acid
CID 23508894
3-[[4-[1,4-dioxo-1-[4-(trifluoromethoxymethyl)phenyl]-4-[4-(trifluoromethylsulfanyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid
CID 147122319
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
3,3,3-trifluoro-1-(4-phenoxyphenyl)propan-1-one
CID 43337660
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
4-phenoxy-N-(3-propan-2-yloxypropyl)benzamide
CID 4825822
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-[4-(trifluoromethoxy)phenyl]butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742387
3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(4-phenylphenyl)butanoyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 20742384
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
2-fluoro-1-(4-phenoxyphenyl)ethanone
CID 141218544
tert-butyl N-[2-[(4-phenoxybenzoyl)amino]ethyl]carbamate
CID 16735191

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid (CID 67765425) is 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(CC(=O)c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(CC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is WJFQLRYQJPWNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3NO6/c35-34(36,37)21-22-6-8-25(9-7-22)32(42)29(23-10-12-26(13-11-23)33(43)38-19-18-31(40)41)20-30(39)24-14-16-28(17-15-24)44-27-4-2-1-3-5-27/h1-17,29H,18-21H2,(H,38,43)(H,40,41).
What are the key properties of 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 603.59 g/mol, XLogP of 7.03, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,4-dioxo-4-(4-phenoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)phenyl]butan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67765425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).