5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid

C27H25FN2O4 — CID 46890401

IUPAC5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CC(c2cccnc2F)CC1
InChIInChI=1S/C27H25FN2O4/c28-26-22(2-1-15-29-26)20-10-13-24(23(16-20)27(33)34)30-25(32)14-5-17-3-6-18(7-4-17)19-8-11-21(31)12-9-19/h1-4,6-9,11-12,15,20,31H,5,10,13-14,16H2,(H,30,32)(H,33,34)
InChIKeyCHKUMLQAKBGMAW-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.95
Rot. Bonds7

About 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid

5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 46890401) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID46890401
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CC(c2cccnc2F)CC1
InChIInChI=1S/C27H25FN2O4/c28-26-22(2-1-15-29-26)20-10-13-24(23(16-20)27(33)34)30-25(32)14-5-17-3-6-18(7-4-17)19-8-11-21(31)12-9-19/h1-4,6-9,11-12,15,20,31H,5,10,13-14,16H2,(H,30,32)(H,33,34)
InChIKeyCHKUMLQAKBGMAW-UHFFFAOYSA-N
XLogP4.95
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid (CID 46890401) is 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid is O=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CC(c2cccnc2F)CC1.
What is the InChIKey of 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is CHKUMLQAKBGMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c28-26-22(2-1-15-29-26)20-10-13-24(23(16-20)27(33)34)30-25(32)14-5-17-3-6-18(7-4-17)19-8-11-21(31)12-9-19/h1-4,6-9,11-12,15,20,31H,5,10,13-14,16H2,(H,30,32)(H,33,34).
What are the key properties of 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid?
5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-pyridinyl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 46890401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).