N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine

C21H16ClF2N5O2 — CID 23644880

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIInChI=1S/C21H16ClF2N5O2/c22-21(23,24)31-17-5-3-16(4-6-17)27-20-29-28-19(30-20)18-9-12-26-13-15(18)2-1-14-7-10-25-11-8-14/h3-13H,1-2H2,(H,27,29)
InChIKeyYAABETSOYMTOSK-UHFFFAOYSA-N
MW443.84 g/mol
LogP5.22
Rot. Bonds8

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine

N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644880) has the molecular formula C21H16ClF2N5O2 and a molecular weight of 443.84 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID23644880
Molecular FormulaC21H16ClF2N5O2
Molecular Weight443.84 g/mol
Exact Mass443.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1
InChIInChI=1S/C21H16ClF2N5O2/c22-21(23,24)31-17-5-3-16(4-6-17)27-20-29-28-19(30-20)18-9-12-26-13-15(18)2-1-14-7-10-25-11-8-14/h3-13H,1-2H2,(H,27,29)
InChIKeyYAABETSOYMTOSK-UHFFFAOYSA-N
XLogP5.22
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.84
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 23644880) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine is FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is YAABETSOYMTOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O2/c22-21(23,24)31-17-5-3-16(4-6-17)27-20-29-28-19(30-20)18-9-12-26-13-15(18)2-1-14-7-10-25-11-8-14/h3-13H,1-2H2,(H,27,29).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 443.84 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[3-(2-pyridin-4-ylethyl)-4-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).