3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one

C23H24F3N3O3S — CID 3870303

IUPAC3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)c1cccnc1OCC(F)(F)F)C2
InChIInChI=1S/C23H24F3N3O3S/c24-23(25,26)16-32-20-18(2-1-9-27-20)21(31)29-12-8-22(15-29)6-10-28(11-7-22)19(30)4-3-17-5-13-33-14-17/h1-5,9,13-14H,6-8,10-12,15-16H2
InChIKeyWMJNUKFSEAQSTI-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.25
Rot. Bonds5

About 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one

3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one (PubChem CID 3870303) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
PubChem CID3870303
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)c1cccnc1OCC(F)(F)F)C2
InChIInChI=1S/C23H24F3N3O3S/c24-23(25,26)16-32-20-18(2-1-9-27-20)21(31)29-12-8-22(15-29)6-10-28(11-7-22)19(30)4-3-17-5-13-33-14-17/h1-5,9,13-14H,6-8,10-12,15-16H2
InChIKeyWMJNUKFSEAQSTI-UHFFFAOYSA-N
XLogP4.25
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?
The IUPAC name of 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one (CID 3870303) is 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?
The canonical SMILES for 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one is O=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)c1cccnc1OCC(F)(F)F)C2.
What is the InChIKey of 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?
The InChIKey is WMJNUKFSEAQSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c24-23(25,26)16-32-20-18(2-1-9-27-20)21(31)29-12-8-22(15-29)6-10-28(11-7-22)19(30)4-3-17-5-13-33-14-17/h1-5,9,13-14H,6-8,10-12,15-16H2.
What are the key properties of 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?
3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one has a molecular weight of 479.52 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-1-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 3870303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).