N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide

C27H21F4N3O3 — CID 58396437

IUPACN-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCCc1cc(-c2cccnc2Oc2cccc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)c2)ccn1
InChIInChI=1S/C27H21F4N3O3/c1-2-19-14-17(11-13-32-19)23-10-5-12-33-25(23)36-21-8-4-7-20(16-21)34-24(35)18-6-3-9-22(15-18)37-27(30,31)26(28)29/h3-16,26H,2H2,1H3,(H,34,35)
InChIKeySFFPOUBOZNFCBR-UHFFFAOYSA-N
MW511.48 g/mol
LogP6.99
Rot. Bonds9

About N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide

N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide (PubChem CID 58396437) has the molecular formula C27H21F4N3O3 and a molecular weight of 511.48 g/mol. Its IUPAC name is N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
PubChem CID58396437
Molecular FormulaC27H21F4N3O3
Molecular Weight511.48 g/mol
Exact Mass511.15
IUPAC NameN-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCCc1cc(-c2cccnc2Oc2cccc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)c2)ccn1
InChIInChI=1S/C27H21F4N3O3/c1-2-19-14-17(11-13-32-19)23-10-5-12-33-25(23)36-21-8-4-7-20(16-21)34-24(35)18-6-3-9-22(15-18)37-27(30,31)26(28)29/h3-16,26H,2H2,1H3,(H,34,35)
InChIKeySFFPOUBOZNFCBR-UHFFFAOYSA-N
XLogP6.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The IUPAC name of N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide (CID 58396437) is N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide.
What is the SMILES notation for N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The canonical SMILES for N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide is CCc1cc(-c2cccnc2Oc2cccc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)c2)ccn1.
What is the InChIKey of N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
The InChIKey is SFFPOUBOZNFCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O3/c1-2-19-14-17(11-13-32-19)23-10-5-12-33-25(23)36-21-8-4-7-20(16-21)34-24(35)18-6-3-9-22(15-18)37-27(30,31)26(28)29/h3-16,26H,2H2,1H3,(H,34,35).
What are the key properties of N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide?
N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide has a molecular weight of 511.48 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide is sourced from PubChem (CID 58396437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).