1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one

C31H39F3N4O5 — CID 134209645

IUPAC1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one
SMILESO=C(c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1)N1CCNCC1
InChIInChI=1S/C31H39F3N4O5/c32-31(33,34)17-23(19-39)27(41)37-13-10-30(43,29(20-37)8-4-5-9-29)21-38-18-25(28(42)36-14-11-35-12-15-36)24(16-26(38)40)22-6-2-1-3-7-22/h1-3,6-7,16,18,23,35,39,43H,4-5,8-15,17,19-21H2/t23-,30+/m0/s1
InChIKeyALJJOHFLGPVYNL-YUDQIZAISA-N
MW604.67 g/mol
LogP2.65
Rot. Bonds7

About 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one

1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one (PubChem CID 134209645) has the molecular formula C31H39F3N4O5 and a molecular weight of 604.67 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]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one
PubChem CID134209645
Molecular FormulaC31H39F3N4O5
Molecular Weight604.67 g/mol
Exact Mass604.29
IUPAC Name1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one
SMILESO=C(c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1)N1CCNCC1
InChIInChI=1S/C31H39F3N4O5/c32-31(33,34)17-23(19-39)27(41)37-13-10-30(43,29(20-37)8-4-5-9-29)21-38-18-25(28(42)36-14-11-35-12-15-36)24(16-26(38)40)22-6-2-1-3-7-22/h1-3,6-7,16,18,23,35,39,43H,4-5,8-15,17,19-21H2/t23-,30+/m0/s1
InChIKeyALJJOHFLGPVYNL-YUDQIZAISA-N
XLogP2.65
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.67
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one with MolForge

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Related Compounds

US11053213, Example 229
CID 134218513
US11053213, Example 213
CID 134209704
US11053213, Example 247
CID 134209739
US11053213, Example 227
CID 134209976
US11053213, Example 206
CID 134210296
US11053213, Example 224
CID 134211724
US11053213, Example 152
CID 134218489
US11053213, Example 218
CID 134218506
US11053213, Example 216
CID 134218511
US11053213, Example 124
CID 134218520
US11053213, Example 208
CID 134218572
US11053213, Example 212
CID 134218574

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]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one?
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]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one (CID 134209645) is 1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one.
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]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one?
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]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one is O=C(c1cn(C[C@]2(O)CCN(C(=O)[C@H](CO)CC(F)(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1)N1CCNCC1.
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]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one?
The InChIKey is ALJJOHFLGPVYNL-YUDQIZAISA-N. The full InChI is InChI=1S/C31H39F3N4O5/c32-31(33,34)17-23(19-39)27(41)37-13-10-30(43,29(20-37)8-4-5-9-29)21-38-18-25(28(42)36-14-11-35-12-15-36)24(16-26(38)40)22-6-2-1-3-7-22/h1-3,6-7,16,18,23,35,39,43H,4-5,8-15,17,19-21H2/t23-,30+/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]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one?
1-[[(10S)-10-hydroxy-7-[(2S)-4,4,4-trifluoro-2-(hydroxymethyl)butanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one has a molecular weight of 604.67 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-phenyl-5-(piperazine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 134209645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).