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

C20H21Cl2F2N3O6 — CID 71262536

IUPAC2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC(CCO)C(=O)O)c1
InChIInChI=1S/C20H21Cl2F2N3O6/c21-12-9-25-10-13(22)17(12)27-18(29)11-2-3-15(33-20(23)24)16(8-11)32-7-1-5-26-14(4-6-28)19(30)31/h2-3,8-10,14,20,26,28H,1,4-7H2,(H,30,31)(H,25,27,29)
InChIKeyDTTYAFWXCJLSCM-UHFFFAOYSA-N
MW508.31 g/mol
LogP3.44
Rot. Bonds13

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

2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid (PubChem CID 71262536) has the molecular formula C20H21Cl2F2N3O6 and a molecular weight of 508.31 g/mol. Its IUPAC name is 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid
PubChem CID71262536
Molecular FormulaC20H21Cl2F2N3O6
Molecular Weight508.31 g/mol
Exact Mass507.08
IUPAC Name2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC(CCO)C(=O)O)c1
InChIInChI=1S/C20H21Cl2F2N3O6/c21-12-9-25-10-13(22)17(12)27-18(29)11-2-3-15(33-20(23)24)16(8-11)32-7-1-5-26-14(4-6-28)19(30)31/h2-3,8-10,14,20,26,28H,1,4-7H2,(H,30,31)(H,25,27,29)
InChIKeyDTTYAFWXCJLSCM-UHFFFAOYSA-N
XLogP3.44
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.31
LogP ≤ 53.44
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-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid (CID 71262536) is 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid is O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCNC(CCO)C(=O)O)c1.
What is the InChIKey of 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid?
The InChIKey is DTTYAFWXCJLSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N3O6/c21-12-9-25-10-13(22)17(12)27-18(29)11-2-3-15(33-20(23)24)16(8-11)32-7-1-5-26-14(4-6-28)19(30)31/h2-3,8-10,14,20,26,28H,1,4-7H2,(H,30,31)(H,25,27,29).
What are the key properties of 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid?
2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid has a molecular weight of 508.31 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 71262536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).