1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

C23H24F3N3O4S — CID 3869541

IUPAC1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cccnc2OCC(F)(F)F)C3)s1
InChIInChI=1S/C23H24F3N3O4S/c1-15(30)17-4-5-18(34-17)21(32)28-10-6-22(7-11-28)8-12-29(13-22)20(31)16-3-2-9-27-19(16)33-14-23(24,25)26/h2-5,9H,6-8,10-14H2,1H3
InChIKeyLZKWNMIJKAHZRY-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.06
Rot. Bonds5

About 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (PubChem CID 3869541) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
PubChem CID3869541
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cccnc2OCC(F)(F)F)C3)s1
InChIInChI=1S/C23H24F3N3O4S/c1-15(30)17-4-5-18(34-17)21(32)28-10-6-22(7-11-28)8-12-29(13-22)20(31)16-3-2-9-27-19(16)33-14-23(24,25)26/h2-5,9H,6-8,10-14H2,1H3
InChIKeyLZKWNMIJKAHZRY-UHFFFAOYSA-N
XLogP4.06
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (CID 3869541) is 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2cccnc2OCC(F)(F)F)C3)s1.
What is the InChIKey of 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is LZKWNMIJKAHZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-15(30)17-4-5-18(34-17)21(32)28-10-6-22(7-11-28)8-12-29(13-22)20(31)16-3-2-9-27-19(16)33-14-23(24,25)26/h2-5,9H,6-8,10-14H2,1H3.
What are the key properties of 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 495.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 3869541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).