3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid

C23H27Cl2FN2O4 — CID 20732447

IUPAC3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NC(CC3CCCCC3)C(=O)O)c2Cl)ccc1O
InChIInChI=1S/C23H27Cl2FN2O4/c1-12(2)15-11-14(8-9-17(15)29)32-20-18(24)21(26)28-22(19(20)25)27-16(23(30)31)10-13-6-4-3-5-7-13/h8-9,11-13,16,29H,3-7,10H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyIPMRMWHBONMPNM-UHFFFAOYSA-N
MW485.38 g/mol
LogP6.98
Rot. Bonds8

About 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid

3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid (PubChem CID 20732447) has the molecular formula C23H27Cl2FN2O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid
PubChem CID20732447
Molecular FormulaC23H27Cl2FN2O4
Molecular Weight485.38 g/mol
Exact Mass484.13
IUPAC Name3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NC(CC3CCCCC3)C(=O)O)c2Cl)ccc1O
InChIInChI=1S/C23H27Cl2FN2O4/c1-12(2)15-11-14(8-9-17(15)29)32-20-18(24)21(26)28-22(19(20)25)27-16(23(30)31)10-13-6-4-3-5-7-13/h8-9,11-13,16,29H,3-7,10H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyIPMRMWHBONMPNM-UHFFFAOYSA-N
XLogP6.98
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid (CID 20732447) is 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid is CC(C)c1cc(Oc2c(Cl)c(F)nc(NC(CC3CCCCC3)C(=O)O)c2Cl)ccc1O.
What is the InChIKey of 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid?
The InChIKey is IPMRMWHBONMPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O4/c1-12(2)15-11-14(8-9-17(15)29)32-20-18(24)21(26)28-22(19(20)25)27-16(23(30)31)10-13-6-4-3-5-7-13/h8-9,11-13,16,29H,3-7,10H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid?
3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid has a molecular weight of 485.38 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 20732447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).