3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid

C31H29F2NO3 — CID 46829905

IUPAC3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(F)cc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C31H29F2NO3/c1-2-5-24(20-8-10-22(11-9-20)31(37)34-19-18-29(35)36)30(21-12-14-23(32)15-13-21)27-16-17-28(33)26-7-4-3-6-25(26)27/h3-4,6-17,24,30H,2,5,18-19H2,1H3,(H,34,37)(H,35,36)
InChIKeyRXPQAEVABQJOKA-UHFFFAOYSA-N
MW501.57 g/mol
LogP7.04
Rot. Bonds10

About 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 46829905) has the molecular formula C31H29F2NO3 and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID46829905
Molecular FormulaC31H29F2NO3
Molecular Weight501.57 g/mol
Exact Mass501.21
IUPAC Name3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(F)cc1)c1ccc(F)c2ccccc12
InChIInChI=1S/C31H29F2NO3/c1-2-5-24(20-8-10-22(11-9-20)31(37)34-19-18-29(35)36)30(21-12-14-23(32)15-13-21)27-16-17-28(33)26-7-4-3-6-25(26)27/h3-4,6-17,24,30H,2,5,18-19H2,1H3,(H,34,37)(H,35,36)
InChIKeyRXPQAEVABQJOKA-UHFFFAOYSA-N
XLogP7.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-1-(4-chlorophenyl)-1-(4-fluoronaphthalen-1-yl)pentan-2-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 46829665
3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851827
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46853397
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 58349445
3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937539
3-[[4-[1-(3-chlorophenyl)-1-(7-fluoro-1H-indol-3-yl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24938035
3-[[4-[1-(4-chlorophenyl)-1-(7-cyano-5,6-difluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851003
3-[[4-[1-(5,7-difluoro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 46240697
3-[[4-[1-(4-chlorophenyl)-1-(5,7-difluoro-2-methylindazol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46893917
3-[[4-[1-(5-chloro-7-methyl-1H-indol-3-yl)-1-(3,4-dimethylphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 24937032
3-[[4-[1-[4-chloro-2-(trifluoromethyl)phenyl]-1-(5,7-dichloro-1H-indol-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46240694
3-[[4-[1-(5,7-dichloro-1H-indol-3-yl)-1-(3,4-difluorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 24936519

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 46829905) is 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(F)cc1)c1ccc(F)c2ccccc12.
What is the InChIKey of 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is RXPQAEVABQJOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2NO3/c1-2-5-24(20-8-10-22(11-9-20)31(37)34-19-18-29(35)36)30(21-12-14-23(32)15-13-21)27-16-17-28(33)26-7-4-3-6-25(26)27/h3-4,6-17,24,30H,2,5,18-19H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 501.57 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(4-fluoronaphthalen-1-yl)-1-(4-fluorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 46829905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).