cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C21H26F3N3O4 — CID 155827815

IUPACcyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC=CC1)N1CC2(C1)OCCC2CCNc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c23-18(15-5-1-2-6-15)22-13-19(14-22)16(9-12-24-19)8-11-21-17-7-3-4-10-20-17;3-2(4,5)1(6)7/h1-4,7,10,15-16H,5-6,8-9,11-14H2,(H,20,21);(H,6,7)
InChIKeyHHXNFYHVNWCUPN-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.10
Rot. Bonds5

About cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827815) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155827815
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Namecyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC=CC1)N1CC2(C1)OCCC2CCNc1ccccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c23-18(15-5-1-2-6-15)22-13-19(14-22)16(9-12-24-19)8-11-21-17-7-3-4-10-20-17;3-2(4,5)1(6)7/h1-4,7,10,15-16H,5-6,8-9,11-14H2,(H,20,21);(H,6,7)
InChIKeyHHXNFYHVNWCUPN-UHFFFAOYSA-N
XLogP3.10
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155827815) is cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC=CC1)N1CC2(C1)OCCC2CCNc1ccccn1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HHXNFYHVNWCUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c23-18(15-5-1-2-6-15)22-13-19(14-22)16(9-12-24-19)8-11-21-17-7-3-4-10-20-17;3-2(4,5)1(6)7/h1-4,7,10,15-16H,5-6,8-9,11-14H2,(H,20,21);(H,6,7).
What are the key properties of cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl-[8-[2-(pyridin-2-ylamino)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).