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

C25H24F2N2O3 — CID 135532823

IUPAC4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2cc(-c3c(F)cccc3F)cc(-c3ccccc3O)n2)CC1
InChIInChI=1S/C25H24F2N2O3/c26-19-5-3-6-20(27)24(19)17-12-21(18-4-1-2-7-22(18)30)29-23(13-17)28-14-15-8-10-16(11-9-15)25(31)32/h1-7,12-13,15-16,30H,8-11,14H2,(H,28,29)(H,31,32)
InChIKeyGCTQBQRPSSGTKH-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.70
Rot. Bonds6

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

4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135532823) has the molecular formula C25H24F2N2O3 and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID135532823
Molecular FormulaC25H24F2N2O3
Molecular Weight438.47 g/mol
Exact Mass438.18
IUPAC Name4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2cc(-c3c(F)cccc3F)cc(-c3ccccc3O)n2)CC1
InChIInChI=1S/C25H24F2N2O3/c26-19-5-3-6-20(27)24(19)17-12-21(18-4-1-2-7-22(18)30)29-23(13-17)28-14-15-8-10-16(11-9-15)25(31)32/h1-7,12-13,15-16,30H,8-11,14H2,(H,28,29)(H,31,32)
InChIKeyGCTQBQRPSSGTKH-UHFFFAOYSA-N
XLogP5.70
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 135532823) is 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2cc(-c3c(F)cccc3F)cc(-c3ccccc3O)n2)CC1.
What is the InChIKey of 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GCTQBQRPSSGTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O3/c26-19-5-3-6-20(27)24(19)17-12-21(18-4-1-2-7-22(18)30)29-23(13-17)28-14-15-8-10-16(11-9-15)25(31)32/h1-7,12-13,15-16,30H,8-11,14H2,(H,28,29)(H,31,32).
What are the key properties of 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 438.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2,6-difluorophenyl)-6-(2-hydroxyphenyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135532823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).