4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid

C26H27FN2O3 — CID 136607306

IUPAC4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1-c1cc(NCC2CCC(C(=O)O)CC2)nc(-c2cc(F)ccc2O)c1
InChIInChI=1S/C26H27FN2O3/c1-16-4-2-3-5-21(16)19-12-23(22-14-20(27)10-11-24(22)30)29-25(13-19)28-15-17-6-8-18(9-7-17)26(31)32/h2-5,10-14,17-18,30H,6-9,15H2,1H3,(H,28,29)(H,31,32)
InChIKeyVQHSRJKULFHYTH-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.87
Rot. Bonds6

About 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 136607306) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID136607306
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1-c1cc(NCC2CCC(C(=O)O)CC2)nc(-c2cc(F)ccc2O)c1
InChIInChI=1S/C26H27FN2O3/c1-16-4-2-3-5-21(16)19-12-23(22-14-20(27)10-11-24(22)30)29-25(13-19)28-15-17-6-8-18(9-7-17)26(31)32/h2-5,10-14,17-18,30H,6-9,15H2,1H3,(H,28,29)(H,31,32)
InChIKeyVQHSRJKULFHYTH-UHFFFAOYSA-N
XLogP5.87
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 136607306) is 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccccc1-c1cc(NCC2CCC(C(=O)O)CC2)nc(-c2cc(F)ccc2O)c1.
What is the InChIKey of 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VQHSRJKULFHYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-16-4-2-3-5-21(16)19-12-23(22-14-20(27)10-11-24(22)30)29-25(13-19)28-15-17-6-8-18(9-7-17)26(31)32/h2-5,10-14,17-18,30H,6-9,15H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(5-fluoro-2-hydroxyphenyl)-4-(2-methylphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136607306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).