2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid

C26H32FN3O4 — CID 162648312

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3cccc(F)c3)n2)C1
InChIInChI=1S/C26H32FN3O4/c27-20-8-4-6-19(14-20)17-34-26-22(25(33)28-21-9-2-1-3-10-21)11-12-23(29-26)30-13-5-7-18(16-30)15-24(31)32/h4,6,8,11-12,14,18,21H,1-3,5,7,9-10,13,15-17H2,(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyMUJBOXTUYVBWBH-SFHVURJKSA-N
MW469.56 g/mol
LogP4.55
Rot. Bonds8

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162648312) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162648312
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3cccc(F)c3)n2)C1
InChIInChI=1S/C26H32FN3O4/c27-20-8-4-6-19(14-20)17-34-26-22(25(33)28-21-9-2-1-3-10-21)11-12-23(29-26)30-13-5-7-18(16-30)15-24(31)32/h4,6,8,11-12,14,18,21H,1-3,5,7,9-10,13,15-17H2,(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyMUJBOXTUYVBWBH-SFHVURJKSA-N
XLogP4.55
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24945925
N-[(3-fluorophenyl)methyl]-2-methoxy-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 56962838
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830693
(R)-3-Acryloylamino-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039156
N-cyclopropyl-6-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 44526658
N-(5-hydroxy-2-adamantyl)-6-morpholin-4-yl-2-propoxypyridine-3-carboxamide
CID 71449569
(1R,5S)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162403911
(1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162649456
(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162650039
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162652731
(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162671285
7-(4-{4-[(S)-5-(Acetylamino-methyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenoxy}-piperidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid
CID 44355586

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162648312) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3cccc(F)c3)n2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is MUJBOXTUYVBWBH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32FN3O4/c27-20-8-4-6-19(14-20)17-34-26-22(25(33)28-21-9-2-1-3-10-21)11-12-23(29-26)30-13-5-7-18(16-30)15-24(31)32/h4,6,8,11-12,14,18,21H,1-3,5,7,9-10,13,15-17H2,(H,28,33)(H,31,32)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 469.56 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(3-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162648312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).