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

C30H30FNO3 — CID 24830489

IUPAC3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
SMILESCc1cc(-c2ccc(C3(c4ccc(C(=O)NCCC(=O)O)cc4)CC4CCC3C4)cc2)ccc1F
InChIInChI=1S/C30H30FNO3/c1-19-16-23(7-13-27(19)31)21-3-9-24(10-4-21)30(18-20-2-8-26(30)17-20)25-11-5-22(6-12-25)29(35)32-15-14-28(33)34/h3-7,9-13,16,20,26H,2,8,14-15,17-18H2,1H3,(H,32,35)(H,33,34)
InChIKeyKJNQNBOAJQWXRJ-UHFFFAOYSA-N
MW471.57 g/mol
LogP6.11
Rot. Bonds7

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

3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (PubChem CID 24830489) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
PubChem CID24830489
Molecular FormulaC30H30FNO3
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
SMILESCc1cc(-c2ccc(C3(c4ccc(C(=O)NCCC(=O)O)cc4)CC4CCC3C4)cc2)ccc1F
InChIInChI=1S/C30H30FNO3/c1-19-16-23(7-13-27(19)31)21-3-9-24(10-4-21)30(18-20-2-8-26(30)17-20)25-11-5-22(6-12-25)29(35)32-15-14-28(33)34/h3-7,9-13,16,20,26H,2,8,14-15,17-18H2,1H3,(H,32,35)(H,33,34)
InChIKeyKJNQNBOAJQWXRJ-UHFFFAOYSA-N
XLogP6.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-[4-(2,4-difluorophenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24831284
3-[[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24829997
3-[[4-[2-[4-[(2-methylphenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24829999
3-[[4-[2-[4-(4-methylquinolin-2-yl)oxyphenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid
CID 24829663
N-(2-cyclopentylethyl)-4-fluoro-3-methylbenzamide
CID 63212188
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]propanoic acid
CID 63209469
4-[2-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]phenol;terephthalic acid
CID 67828856
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
N-(cyclopentylmethyl)-4-fluoro-3-methylbenzamide
CID 55163457
4-fluoro-N-[(4-hydroxycyclohexyl)methyl]-3-methylbenzamide
CID 114146256
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid (CID 24830489) is 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is Cc1cc(-c2ccc(C3(c4ccc(C(=O)NCCC(=O)O)cc4)CC4CCC3C4)cc2)ccc1F.
What is the InChIKey of 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?
The InChIKey is KJNQNBOAJQWXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO3/c1-19-16-23(7-13-27(19)31)21-3-9-24(10-4-21)30(18-20-2-8-26(30)17-20)25-11-5-22(6-12-25)29(35)32-15-14-28(33)34/h3-7,9-13,16,20,26H,2,8,14-15,17-18H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid has a molecular weight of 471.57 g/mol, XLogP of 6.11, 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-(4-fluoro-3-methylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24830489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).