N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine

C25H24F4N4O2 — CID 57186021

IUPACN-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine
SMILESFC(F)Oc1ccc(C=CC(C=Cc2ccc(OC(F)F)cc2)=NNC2=NCC3(CC3)CN2)cc1
InChIInChI=1S/C25H24F4N4O2/c26-22(27)34-20-9-3-17(4-10-20)1-7-19(32-33-24-30-15-25(13-14-25)16-31-24)8-2-18-5-11-21(12-6-18)35-23(28)29/h1-12,22-23H,13-16H2,(H2,30,31,33)
InChIKeyYIKHEAWEHOCEQG-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.30
Rot. Bonds9

About N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine

N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine (PubChem CID 57186021) has the molecular formula C25H24F4N4O2 and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine.

Molecular Properties

Compound NameN-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine
PubChem CID57186021
Molecular FormulaC25H24F4N4O2
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC NameN-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine
SMILESFC(F)Oc1ccc(C=CC(C=Cc2ccc(OC(F)F)cc2)=NNC2=NCC3(CC3)CN2)cc1
InChIInChI=1S/C25H24F4N4O2/c26-22(27)34-20-9-3-17(4-10-20)1-7-19(32-33-24-30-15-25(13-14-25)16-31-24)8-2-18-5-11-21(12-6-18)35-23(28)29/h1-12,22-23H,13-16H2,(H2,30,31,33)
InChIKeyYIKHEAWEHOCEQG-UHFFFAOYSA-N
XLogP5.30
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine?
The IUPAC name of N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine (CID 57186021) is N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine.
What is the SMILES notation for N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine?
The canonical SMILES for N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine is FC(F)Oc1ccc(C=CC(C=Cc2ccc(OC(F)F)cc2)=NNC2=NCC3(CC3)CN2)cc1.
What is the InChIKey of N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine?
The InChIKey is YIKHEAWEHOCEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O2/c26-22(27)34-20-9-3-17(4-10-20)1-7-19(32-33-24-30-15-25(13-14-25)16-31-24)8-2-18-5-11-21(12-6-18)35-23(28)29/h1-12,22-23H,13-16H2,(H2,30,31,33).
What are the key properties of N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine?
N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine has a molecular weight of 488.49 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-bis[4-(difluoromethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,7-diazaspiro[2.5]oct-6-en-6-amine is sourced from PubChem (CID 57186021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).