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

C18H17Cl2F2N3O5 — CID 71254723

IUPAC2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid
SMILESO=C(O)CNCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F
InChIInChI=1S/C18H17Cl2F2N3O5/c19-11-7-24-8-12(20)16(11)25-17(28)10-2-3-13(30-18(21)22)14(6-10)29-5-1-4-23-9-15(26)27/h2-3,6-8,18,23H,1,4-5,9H2,(H,26,27)(H,24,25,28)
InChIKeyFNNAAFIIFUBNDP-UHFFFAOYSA-N
MW464.25 g/mol
LogP3.69
Rot. Bonds11

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

2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid (PubChem CID 71254723) has the molecular formula C18H17Cl2F2N3O5 and a molecular weight of 464.25 g/mol. Its IUPAC name is 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid
PubChem CID71254723
Molecular FormulaC18H17Cl2F2N3O5
Molecular Weight464.25 g/mol
Exact Mass463.05
IUPAC Name2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid
SMILESO=C(O)CNCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F
InChIInChI=1S/C18H17Cl2F2N3O5/c19-11-7-24-8-12(20)16(11)25-17(28)10-2-3-13(30-18(21)22)14(6-10)29-5-1-4-23-9-15(26)27/h2-3,6-8,18,23H,1,4-5,9H2,(H,26,27)(H,24,25,28)
InChIKeyFNNAAFIIFUBNDP-UHFFFAOYSA-N
XLogP3.69
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.25
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]acetic acid?
The IUPAC name of 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid (CID 71254723) is 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid.
What is the SMILES notation for 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid?
The canonical SMILES for 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid is O=C(O)CNCCCOc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1OC(F)F.
What is the InChIKey of 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid?
The InChIKey is FNNAAFIIFUBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2N3O5/c19-11-7-24-8-12(20)16(11)25-17(28)10-2-3-13(30-18(21)22)14(6-10)29-5-1-4-23-9-15(26)27/h2-3,6-8,18,23H,1,4-5,9H2,(H,26,27)(H,24,25,28).
What are the key properties of 2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid?
2-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]propylamino]acetic acid has a molecular weight of 464.25 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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]acetic acid is sourced from PubChem (CID 71254723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).