2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

C19H20F4N2O3 — CID 163371310

IUPAC2-[(2'S,4R)-2'-fluoro-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)c3cc(C(F)(F)F)ccc3C2=O)C1
InChIInChI=1S/C19H20F4N2O3/c1-17(28)5-11(6-17)24-15(26)8-25-9-18(7-14(18)20)13-4-10(19(21,22)23)2-3-12(13)16(25)27/h2-4,11,14,28H,5-9H2,1H3,(H,24,26)/t11?,14-,17?,18-/m0/s1
InChIKeyUBUGTLZRRUZOAP-VRLHFCMUSA-N
MW400.37 g/mol
LogP2.17
Rot. Bonds3

About 2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 163371310) has the molecular formula C19H20F4N2O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is 2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID163371310
Molecular FormulaC19H20F4N2O3
Molecular Weight400.37 g/mol
Exact Mass400.14
IUPAC Name2-[(2'S,4R)-2'-fluoro-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)c3cc(C(F)(F)F)ccc3C2=O)C1
InChIInChI=1S/C19H20F4N2O3/c1-17(28)5-11(6-17)24-15(26)8-25-9-18(7-14(18)20)13-4-10(19(21,22)23)2-3-12(13)16(25)27/h2-4,11,14,28H,5-9H2,1H3,(H,24,26)/t11?,14-,17?,18-/m0/s1
InChIKeyUBUGTLZRRUZOAP-VRLHFCMUSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The IUPAC name of 2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (CID 163371310) is 2-[(2'S,4R)-2'-fluoro-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'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-[(2'S,4R)-2'-fluoro-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)c3cc(C(F)(F)F)ccc3C2=O)C1.
What is the InChIKey of 2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The InChIKey is UBUGTLZRRUZOAP-VRLHFCMUSA-N. The full InChI is InChI=1S/C19H20F4N2O3/c1-17(28)5-11(6-17)24-15(26)8-25-9-18(7-14(18)20)13-4-10(19(21,22)23)2-3-12(13)16(25)27/h2-4,11,14,28H,5-9H2,1H3,(H,24,26)/t11?,14-,17?,18-/m0/s1.
What are the key properties of 2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 400.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,4R)-2'-fluoro-1-oxo-6-(trifluoromethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 163371310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).