3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid

C29H27F2NO3 — CID 24831284

IUPAC3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C2(c3ccc(-c4ccc(F)cc4F)cc3)CC3CCC2C3)cc1
InChIInChI=1S/C29H27F2NO3/c30-24-11-12-25(26(31)16-24)19-2-7-21(8-3-19)29(17-18-1-6-23(29)15-18)22-9-4-20(5-10-22)28(35)32-14-13-27(33)34/h2-5,7-12,16,18,23H,1,6,13-15,17H2,(H,32,35)(H,33,34)
InChIKeyPYNVHGLCDVXGCQ-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.94
Rot. Bonds7

About 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (PubChem CID 24831284) has the molecular formula C29H27F2NO3 and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
PubChem CID24831284
Molecular FormulaC29H27F2NO3
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C2(c3ccc(-c4ccc(F)cc4F)cc3)CC3CCC2C3)cc1
InChIInChI=1S/C29H27F2NO3/c30-24-11-12-25(26(31)16-24)19-2-7-21(8-3-19)29(17-18-1-6-23(29)15-18)22-9-4-20(5-10-22)28(35)32-14-13-27(33)34/h2-5,7-12,16,18,23H,1,6,13-15,17H2,(H,32,35)(H,33,34)
InChIKeyPYNVHGLCDVXGCQ-UHFFFAOYSA-N
XLogP5.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24830489
3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24829997
3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24829663
3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24829999
4-(2,4-difluorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 119060880
4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid
CID 67828856
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
4-(2,4-difluorophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide
CID 125163143
3-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119177424
3-[[(1S,2R)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704684
3-[[4-[[8-tert-butyl-3-(2,4-difluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369631
N-cyclopropyl-4-[2-[2,5-difluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66864629

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (CID 24831284) is 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C2(c3ccc(-c4ccc(F)cc4F)cc3)CC3CCC2C3)cc1.
What is the InChIKey of 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?
The InChIKey is PYNVHGLCDVXGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO3/c30-24-11-12-25(26(31)16-24)19-2-7-21(8-3-19)29(17-18-1-6-23(29)15-18)22-9-4-20(5-10-22)28(35)32-14-13-27(33)34/h2-5,7-12,16,18,23H,1,6,13-15,17H2,(H,32,35)(H,33,34).
What are the key properties of 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid has a molecular weight of 475.54 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24831284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).