(5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one

C18H21F3N2O2 — CID 97113122

IUPAC(5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCN1CCC[C@@]2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)C2)C1=O
InChIInChI=1S/C18H21F3N2O2/c1-22-8-3-6-17(16(22)25)7-9-23(12-17)15(24)11-13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10H,3,6-9,11-12H2,1H3/t17-/m0/s1
InChIKeyVIIYNLZIWOOWQE-KRWDZBQOSA-N
MW354.37 g/mol
LogP2.72
Rot. Bonds2

About (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97113122) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97113122
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name(5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCN1CCC[C@@]2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)C2)C1=O
InChIInChI=1S/C18H21F3N2O2/c1-22-8-3-6-17(16(22)25)7-9-23(12-17)15(24)11-13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10H,3,6-9,11-12H2,1H3/t17-/m0/s1
InChIKeyVIIYNLZIWOOWQE-KRWDZBQOSA-N
XLogP2.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3,4-difluorophenyl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45205435
1-[(3S)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 97259620
(5R)-7-(2-hydroxyethyl)-2-[2-(3-methoxyphenyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97115699
(5R)-2-[3-(4-fluorophenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97156965
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
(5R)-7-methyl-2-[2-(1-methylindol-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42291921
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
2-[2-(3-chlorophenyl)acetyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72938057
(5R)-7-(2-hydroxyethyl)-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97143697
(5S)-7-methyl-2-[2-(5-oxo-2-thiophen-2-ylcyclopenten-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 95200464
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554

Frequently Asked Questions

What is the IUPAC name of (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one (CID 97113122) is (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one is CN1CCC[C@@]2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)C2)C1=O.
What is the InChIKey of (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is VIIYNLZIWOOWQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-22-8-3-6-17(16(22)25)7-9-23(12-17)15(24)11-13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10H,3,6-9,11-12H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 354.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-methyl-2-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97113122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).