1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone

C17H20F3NO3 — CID 125139605

IUPAC1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone
SMILESC[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)C[C@]2(CCO[C@H]2C)O1
InChIInChI=1S/C17H20F3NO3/c1-10-8-21(9-17(24-10)3-4-23-11(17)2)16(22)6-12-5-14(19)15(20)7-13(12)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t10-,11+,17+/m1/s1
InChIKeyCDFMGSBKIRFOOV-RLFDGXBXSA-N
MW343.35 g/mol
LogP2.44
Rot. Bonds2

About 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone

1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone (PubChem CID 125139605) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone
PubChem CID125139605
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone
SMILESC[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)C[C@]2(CCO[C@H]2C)O1
InChIInChI=1S/C17H20F3NO3/c1-10-8-21(9-17(24-10)3-4-23-11(17)2)16(22)6-12-5-14(19)15(20)7-13(12)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t10-,11+,17+/m1/s1
InChIKeyCDFMGSBKIRFOOV-RLFDGXBXSA-N
XLogP2.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 122139598
9-[2-(2-fluorophenyl)ethylsulfonyl]-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 138032255
(2-chloroquinolin-4-yl)-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 119040009
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000
1-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]-2-(2,4,5-trifluorophenyl)ethanone
CID 129327013
(6-chloro-1H-indazol-7-yl)-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 166277953
2-(2,4-dimethoxyphenyl)-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethanone
CID 95586217
2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 154821255
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
2-hydroxy-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 131155747
N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155509379
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone (CID 125139605) is 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone is C[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)C[C@]2(CCO[C@H]2C)O1.
What is the InChIKey of 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone?
The InChIKey is CDFMGSBKIRFOOV-RLFDGXBXSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-10-8-21(9-17(24-10)3-4-23-11(17)2)16(22)6-12-5-14(19)15(20)7-13(12)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3/t10-,11+,17+/m1/s1.
What are the key properties of 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone?
1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone has a molecular weight of 343.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,7R)-1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-2-(2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 125139605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).