4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid

C24H21FN2O3 — CID 10111831

IUPAC4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid
SMILESCC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)
InChIKeyMTDIMKNAJUQTIO-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.00
Rot. Bonds7

About 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid

4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid (PubChem CID 10111831) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid
PubChem CID10111831
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid
SMILESCC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12
InChIInChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)
InChIKeyMTDIMKNAJUQTIO-UHFFFAOYSA-N
XLogP5.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-Naphthylamino)carbonyl]cyclohexanecarboxylic acid
CID 307341
4-(1-Naphthylamino)-4-oxo-2-phenylbutanoicacid
CID 11842158
(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559987
3-[3-[[2-Cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
CID 155546635
{4-[(2-Naphthylacetyl)amino]phenyl}acetic acid
CID 6461297
4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
CID 92978378
(1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580651
(1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580652
(1R,4aS,10aR)-6-(butanoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580653
(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methylpropanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580654
(1R,4aS,10aR)-6-(cyclopropanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580655
(1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580693

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid (CID 10111831) is 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid is CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12.
What is the InChIKey of 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid?
The InChIKey is MTDIMKNAJUQTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid?
4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid has a molecular weight of 404.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[2-(4-fluoronaphthalen-1-yl)propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 10111831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).