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

C25H25FN2O3 — CID 135544085

IUPAC4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2cc(-c3ccccc3F)cc(-c3ccccc3O)n2)CC1
InChIInChI=1S/C25H25FN2O3/c26-21-7-3-1-5-19(21)18-13-22(20-6-2-4-8-23(20)29)28-24(14-18)27-15-16-9-11-17(12-10-16)25(30)31/h1-8,13-14,16-17,29H,9-12,15H2,(H,27,28)(H,30,31)
InChIKeyHNFKBQHGOXGWNE-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.56
Rot. Bonds6

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

4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135544085) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID135544085
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2cc(-c3ccccc3F)cc(-c3ccccc3O)n2)CC1
InChIInChI=1S/C25H25FN2O3/c26-21-7-3-1-5-19(21)18-13-22(20-6-2-4-8-23(20)29)28-24(14-18)27-15-16-9-11-17(12-10-16)25(30)31/h1-8,13-14,16-17,29H,9-12,15H2,(H,27,28)(H,30,31)
InChIKeyHNFKBQHGOXGWNE-UHFFFAOYSA-N
XLogP5.56
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 135544085) is 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2cc(-c3ccccc3F)cc(-c3ccccc3O)n2)CC1.
What is the InChIKey of 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HNFKBQHGOXGWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c26-21-7-3-1-5-19(21)18-13-22(20-6-2-4-8-23(20)29)28-24(14-18)27-15-16-9-11-17(12-10-16)25(30)31/h1-8,13-14,16-17,29H,9-12,15H2,(H,27,28)(H,30,31).
What are the key properties of 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 420.48 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135544085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).