4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C20H23FN2O2 — CID 167784149

IUPAC4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(CNCc2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C20H23FN2O2/c21-20(9-5-18(6-10-20)19(24)25)14-23-13-15-1-3-16(4-2-15)17-7-11-22-12-8-17/h1-4,7-8,11-12,18,23H,5-6,9-10,13-14H2,(H,24,25)
InChIKeyNZEDUQJQDXSIJH-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.82
Rot. Bonds6

About 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 167784149) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID167784149
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(CNCc2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C20H23FN2O2/c21-20(9-5-18(6-10-20)19(24)25)14-23-13-15-1-3-16(4-2-15)17-7-11-22-12-8-17/h1-4,7-8,11-12,18,23H,5-6,9-10,13-14H2,(H,24,25)
InChIKeyNZEDUQJQDXSIJH-UHFFFAOYSA-N
XLogP3.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499063
4-fluoro-4-[[(6-thiophen-3-yl-3-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 167974051
4-fluoro-4-[[(3-methyl-4-pyridinyl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167910829
4-fluoro-4-[(isoquinolin-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167877426
3-[(4-pyridin-4-ylphenyl)methylcarbamoyl]cyclopropane-1,2-dicarboxylic acid
CID 167865000
4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167861878
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
3-fluoro-3-[(2-methylpropylamino)methyl]cyclopentane-1-carboxylic acid
CID 105471452
4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499162
4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499358
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 167784149) is 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(F)(CNCc2ccc(-c3ccncc3)cc2)CC1.
What is the InChIKey of 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NZEDUQJQDXSIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-20(9-5-18(6-10-20)19(24)25)14-23-13-15-1-3-16(4-2-15)17-7-11-22-12-8-17/h1-4,7-8,11-12,18,23H,5-6,9-10,13-14H2,(H,24,25).
What are the key properties of 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 342.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[(4-pyridin-4-ylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167784149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).