4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide

C17H15Cl2F2N3O4 — CID 22145774

IUPAC4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1c(Cl)cncc1Cl)c1cc(OC2CCCC2)c(OC(F)F)c[n+]1[O-]
InChIInChI=1S/C17H15Cl2F2N3O4/c18-10-6-22-7-11(19)15(10)23-16(25)12-5-13(27-9-3-1-2-4-9)14(8-24(12)26)28-17(20)21/h5-9,17H,1-4H2,(H,22,23,25)
InChIKeyPJKBTVRSYOJOST-UHFFFAOYSA-N
MW434.23 g/mol
LogP4.20
Rot. Bonds6

About 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide

4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 22145774) has the molecular formula C17H15Cl2F2N3O4 and a molecular weight of 434.23 g/mol. Its IUPAC name is 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID22145774
Molecular FormulaC17H15Cl2F2N3O4
Molecular Weight434.23 g/mol
Exact Mass433.04
IUPAC Name4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1c(Cl)cncc1Cl)c1cc(OC2CCCC2)c(OC(F)F)c[n+]1[O-]
InChIInChI=1S/C17H15Cl2F2N3O4/c18-10-6-22-7-11(19)15(10)23-16(25)12-5-13(27-9-3-1-2-4-9)14(8-24(12)26)28-17(20)21/h5-9,17H,1-4H2,(H,22,23,25)
InChIKeyPJKBTVRSYOJOST-UHFFFAOYSA-N
XLogP4.20
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide (CID 22145774) is 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide is O=C(Nc1c(Cl)cncc1Cl)c1cc(OC2CCCC2)c(OC(F)F)c[n+]1[O-].
What is the InChIKey of 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is PJKBTVRSYOJOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F2N3O4/c18-10-6-22-7-11(19)15(10)23-16(25)12-5-13(27-9-3-1-2-4-9)14(8-24(12)26)28-17(20)21/h5-9,17H,1-4H2,(H,22,23,25).
What are the key properties of 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide?
4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 434.23 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-5-(difluoromethoxy)-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 22145774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).