2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane

C20H23F5N2O3 — CID 169212178

IUPAC2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane
SMILESCC.O=C(CN1CC2(CC2(F)F)c2cc(C(F)(F)F)ccc2C1=O)NC1CC(O)C1
InChIInChI=1S/C18H17F5N2O3.C2H6/c19-17(20)7-16(17)8-25(6-14(27)24-10-4-11(26)5-10)15(28)12-2-1-9(3-13(12)16)18(21,22)23;1-2/h1-3,10-11,26H,4-8H2,(H,24,27);1-2H3
InChIKeyNKYYQEILZYYKMN-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.10
Rot. Bonds3

About 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane

2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane (PubChem CID 169212178) has the molecular formula C20H23F5N2O3 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane.

Molecular Properties

Compound Name2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane
PubChem CID169212178
Molecular FormulaC20H23F5N2O3
Molecular Weight434.41 g/mol
Exact Mass434.16
IUPAC Name2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane
SMILESCC.O=C(CN1CC2(CC2(F)F)c2cc(C(F)(F)F)ccc2C1=O)NC1CC(O)C1
InChIInChI=1S/C18H17F5N2O3.C2H6/c19-17(20)7-16(17)8-25(6-14(27)24-10-4-11(26)5-10)15(28)12-2-1-9(3-13(12)16)18(21,22)23;1-2/h1-3,10-11,26H,4-8H2,(H,24,27);1-2H3
InChIKeyNKYYQEILZYYKMN-UHFFFAOYSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane 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

2-[(4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide
CID 166106409
2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide
CID 163371781
2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169212134
methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 163371462
2-[(2'R,4S)-2',5-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 170542152
N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364146
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide
CID 163371367
methyl 4-(2-amino-2-oxoethyl)-2-methyl-1,3-dioxo-6-(trifluoromethyl)isoquinoline-4-carboxylate
CID 10406080
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 163371475
N-cyclopropyl-2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetamide
CID 99715090
3-[3-methyl-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]propanoic acid
CID 175442777
N-cyclopropyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetamide
CID 99715091

Frequently Asked Questions

What is the IUPAC name of 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane?
The IUPAC name of 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane (CID 169212178) is 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane.
What is the SMILES notation for 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane?
The canonical SMILES for 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane is CC.O=C(CN1CC2(CC2(F)F)c2cc(C(F)(F)F)ccc2C1=O)NC1CC(O)C1.
What is the InChIKey of 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane?
The InChIKey is NKYYQEILZYYKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N2O3.C2H6/c19-17(20)7-16(17)8-25(6-14(27)24-10-4-11(26)5-10)15(28)12-2-1-9(3-13(12)16)18(21,22)23;1-2/h1-3,10-11,26H,4-8H2,(H,24,27);1-2H3.
What are the key properties of 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane?
2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane has a molecular weight of 434.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1',1'-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(3-hydroxycyclobutyl)acetamide;ethane is sourced from PubChem (CID 169212178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).