2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid

C21H23Cl2F2N3O6 — CID 71262535

IUPAC2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC(CCO)C(=O)O)c1
InChIInChI=1S/C21H23Cl2F2N3O6/c22-13-10-26-11-14(23)18(13)28-19(30)12-3-4-16(34-21(24)25)17(9-12)33-8-2-1-6-27-15(5-7-29)20(31)32/h3-4,9-11,15,21,27,29H,1-2,5-8H2,(H,31,32)(H,26,28,30)
InChIKeyMRLBVOBMAVAAQH-UHFFFAOYSA-N
MW522.33 g/mol
LogP3.83
Rot. Bonds14

About 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid

2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid (PubChem CID 71262535) has the molecular formula C21H23Cl2F2N3O6 and a molecular weight of 522.33 g/mol. Its IUPAC name is 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid
PubChem CID71262535
Molecular FormulaC21H23Cl2F2N3O6
Molecular Weight522.33 g/mol
Exact Mass521.09
IUPAC Name2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC(CCO)C(=O)O)c1
InChIInChI=1S/C21H23Cl2F2N3O6/c22-13-10-26-11-14(23)18(13)28-19(30)12-3-4-16(34-21(24)25)17(9-12)33-8-2-1-6-27-15(5-7-29)20(31)32/h3-4,9-11,15,21,27,29H,1-2,5-8H2,(H,31,32)(H,26,28,30)
InChIKeyMRLBVOBMAVAAQH-UHFFFAOYSA-N
XLogP3.83
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.33
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid (CID 71262535) is 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid is O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCNC(CCO)C(=O)O)c1.
What is the InChIKey of 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid?
The InChIKey is MRLBVOBMAVAAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F2N3O6/c22-13-10-26-11-14(23)18(13)28-19(30)12-3-4-16(34-21(24)25)17(9-12)33-8-2-1-6-27-15(5-7-29)20(31)32/h3-4,9-11,15,21,27,29H,1-2,5-8H2,(H,31,32)(H,26,28,30).
What are the key properties of 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid?
2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid has a molecular weight of 522.33 g/mol, XLogP of 3.83, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]butylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 71262535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).