1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide

C29H36F3N3O5 — CID 134209739

IUPAC1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIInChI=1S/C29H36F3N3O5/c1-33(2)26(39)23-16-35(24(37)14-22(23)20-8-4-3-5-9-20)19-28(40)12-13-34(18-27(28)10-6-7-11-27)25(38)21(17-36)15-29(30,31)32/h3-5,8-9,14,16,21,36,40H,6-7,10-13,15,17-19H2,1-2H3/t21-,28+/m0/s1
InChIKeyGGYDLGSOPLCBGU-RBTNQOKQSA-N
MW563.62 g/mol
LogP3.30
Rot. Bonds7

About 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide

1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide (PubChem CID 134209739) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
PubChem CID134209739
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIInChI=1S/C29H36F3N3O5/c1-33(2)26(39)23-16-35(24(37)14-22(23)20-8-4-3-5-9-20)19-28(40)12-13-34(18-27(28)10-6-7-11-27)25(38)21(17-36)15-29(30,31)32/h3-5,8-9,14,16,21,36,40H,6-7,10-13,15,17-19H2,1-2H3/t21-,28+/m0/s1
InChIKeyGGYDLGSOPLCBGU-RBTNQOKQSA-N
XLogP3.30
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?
The IUPAC name of 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide (CID 134209739) is 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide.
What is the SMILES notation for 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?
The canonical SMILES for 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide is CN(C)C(=O)c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1.
What is the InChIKey of 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?
The InChIKey is GGYDLGSOPLCBGU-RBTNQOKQSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-33(2)26(39)23-16-35(24(37)14-22(23)20-8-4-3-5-9-20)19-28(40)12-13-34(18-27(28)10-6-7-11-27)25(38)21(17-36)15-29(30,31)32/h3-5,8-9,14,16,21,36,40H,6-7,10-13,15,17-19H2,1-2H3/t21-,28+/m0/s1.
What are the key properties of 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide?
1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide is sourced from PubChem (CID 134209739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).