8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

C23H33F3N2O4 — CID 52912130

IUPAC8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESCCC(CC)OCC1(O)CCC2(CCN(c3ccc(O[C@@H](C)C(F)(F)F)nc3)C2=O)CC1
InChIInChI=1S/C23H33F3N2O4/c1-4-18(5-2)31-15-22(30)10-8-21(9-11-22)12-13-28(20(21)29)17-6-7-19(27-14-17)32-16(3)23(24,25)26/h6-7,14,16,18,30H,4-5,8-13,15H2,1-3H3/t16-,21?,22?/m0/s1
InChIKeyAEONWEUTFKXBMR-XDGVHFHYSA-N
MW458.52 g/mol
LogP4.64
Rot. Bonds8

About 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one

8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 52912130) has the molecular formula C23H33F3N2O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
PubChem CID52912130
Molecular FormulaC23H33F3N2O4
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Name8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
SMILESCCC(CC)OCC1(O)CCC2(CCN(c3ccc(O[C@@H](C)C(F)(F)F)nc3)C2=O)CC1
InChIInChI=1S/C23H33F3N2O4/c1-4-18(5-2)31-15-22(30)10-8-21(9-11-22)12-13-28(20(21)29)17-6-7-19(27-14-17)32-16(3)23(24,25)26/h6-7,14,16,18,30H,4-5,8-13,15H2,1-3H3/t16-,21?,22?/m0/s1
InChIKeyAEONWEUTFKXBMR-XDGVHFHYSA-N
XLogP4.64
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one (CID 52912130) is 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is CCC(CC)OCC1(O)CCC2(CCN(c3ccc(O[C@@H](C)C(F)(F)F)nc3)C2=O)CC1.
What is the InChIKey of 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is AEONWEUTFKXBMR-XDGVHFHYSA-N. The full InChI is InChI=1S/C23H33F3N2O4/c1-4-18(5-2)31-15-22(30)10-8-21(9-11-22)12-13-28(20(21)29)17-6-7-19(27-14-17)32-16(3)23(24,25)26/h6-7,14,16,18,30H,4-5,8-13,15H2,1-3H3/t16-,21?,22?/m0/s1.
What are the key properties of 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one?
8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 458.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-(pentan-3-yloxymethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 52912130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).