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

C19H19F5N2O3 — CID 170542152

IUPAC2-[(2'R,4S)-2',5-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC1(O)CC(NC(=O)CN2C[C@]3(C[C@H]3F)c3c(ccc(C(F)(F)F)c3F)C2=O)C1
InChIInChI=1S/C19H19F5N2O3/c1-17(29)4-9(5-17)25-13(27)7-26-8-18(6-12(18)20)14-10(16(26)28)2-3-11(15(14)21)19(22,23)24/h2-3,9,12,29H,4-8H2,1H3,(H,25,27)/t9?,12-,17?,18+/m1/s1
InChIKeyWONLYAZFFAJZEI-XCPZCSJRSA-N
MW418.36 g/mol
LogP2.31
Rot. Bonds3

About 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

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 (PubChem CID 170542152) has the molecular formula C19H19F5N2O3 and a molecular weight of 418.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2'R,4S)-2',5-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID170542152
Molecular FormulaC19H19F5N2O3
Molecular Weight418.36 g/mol
Exact Mass418.13
IUPAC Name2-[(2'R,4S)-2',5-difluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC1(O)CC(NC(=O)CN2C[C@]3(C[C@H]3F)c3c(ccc(C(F)(F)F)c3F)C2=O)C1
InChIInChI=1S/C19H19F5N2O3/c1-17(29)4-9(5-17)25-13(27)7-26-8-18(6-12(18)20)14-10(16(26)28)2-3-11(15(14)21)19(22,23)24/h2-3,9,12,29H,4-8H2,1H3,(H,25,27)/t9?,12-,17?,18+/m1/s1
InChIKeyWONLYAZFFAJZEI-XCPZCSJRSA-N
XLogP2.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O)CC(NC(=O)CN2C[C@]3(C[C@H]3F)c3c(ccc(C(F)(F)F)c3F)C2=O)C1.
What is the InChIKey of 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?
The InChIKey is WONLYAZFFAJZEI-XCPZCSJRSA-N. The full InChI is InChI=1S/C19H19F5N2O3/c1-17(29)4-9(5-17)25-13(27)7-26-8-18(6-12(18)20)14-10(16(26)28)2-3-11(15(14)21)19(22,23)24/h2-3,9,12,29H,4-8H2,1H3,(H,25,27)/t9?,12-,17?,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 418.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170542152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).