(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one

C17H20F3NO3 — CID 97009437

IUPAC(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC[C@H](C(=O)N1CCC2(C1)OCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-2-14(12-4-3-5-13(10-12)17(18,19)20)15(22)21-7-6-16(11-21)23-8-9-24-16/h3-5,10,14H,2,6-9,11H2,1H3/t14-/m0/s1
InChIKeyCXBCOOCAHHIGAH-AWEZNQCLSA-N
MW343.34 g/mol
LogP3.17
Rot. Bonds3

About (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one

(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 97009437) has the molecular formula C17H20F3NO3 and a molecular weight of 343.34 g/mol. Its IUPAC name is (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
PubChem CID97009437
Molecular FormulaC17H20F3NO3
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
SMILESCC[C@H](C(=O)N1CCC2(C1)OCCO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-2-14(12-4-3-5-13(10-12)17(18,19)20)15(22)21-7-6-16(11-21)23-8-9-24-16/h3-5,10,14H,2,6-9,11H2,1H3/t14-/m0/s1
InChIKeyCXBCOOCAHHIGAH-AWEZNQCLSA-N
XLogP3.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119402443
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
2-[(2R)-4-[(2R)-2-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124683785
1-[3-(methylamino)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119491462
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 120996972
1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 154840919
1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol
CID 19436901
3-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243283
[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluoropropan-2-yl] 3-(trifluoromethyl)benzoate
CID 3306913
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-phenylpropan-1-one
CID 104920427
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693043
3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119258373

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one (CID 97009437) is (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one is CC[C@H](C(=O)N1CCC2(C1)OCCO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is CXBCOOCAHHIGAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-2-14(12-4-3-5-13(10-12)17(18,19)20)15(22)21-7-6-16(11-21)23-8-9-24-16/h3-5,10,14H,2,6-9,11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one?
(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 343.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 97009437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).