[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

C25H24F3N3O2 — CID 57410050

IUPAC[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCc1cccc2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCC4(CC3)COC4)c12
InChIInChI=1S/C25H24F3N3O2/c1-16-4-2-7-19-21(16)20(23(32)31-10-8-24(9-11-31)14-33-15-24)13-29-22(19)30-18-6-3-5-17(12-18)25(26,27)28/h2-7,12-13H,8-11,14-15H2,1H3,(H,29,30)
InChIKeyVWACJMFOPTZPNI-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.56
Rot. Bonds3

About [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 57410050) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

Compound Name[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
PubChem CID57410050
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCc1cccc2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCC4(CC3)COC4)c12
InChIInChI=1S/C25H24F3N3O2/c1-16-4-2-7-19-21(16)20(23(32)31-10-8-24(9-11-31)14-33-15-24)13-29-22(19)30-18-6-3-5-17(12-18)25(26,27)28/h2-7,12-13H,8-11,14-15H2,1H3,(H,29,30)
InChIKeyVWACJMFOPTZPNI-UHFFFAOYSA-N
XLogP5.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 57411701
3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid
CID 71186139
3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid
CID 71186178
[7-methyl-4-[3-(trifluoromethyl)anilino]-1,8-naphthyridin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 146063718
[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 87607051
morpholin-4-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109184685
(4-hydroxy-4-phenylpiperidin-1-yl)-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 44755671
N-(2-methoxyphenyl)-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 53316547
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]pyrazin-2-yl]methanone
CID 109273635
[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68869660
[2-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363719

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The IUPAC name of [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 57410050) is [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.
What is the SMILES notation for [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The canonical SMILES for [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is Cc1cccc2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCC4(CC3)COC4)c12.
What is the InChIKey of [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The InChIKey is VWACJMFOPTZPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-16-4-2-7-19-21(16)20(23(32)31-10-8-24(9-11-31)14-33-15-24)13-29-22(19)30-18-6-3-5-17(12-18)25(26,27)28/h2-7,12-13H,8-11,14-15H2,1H3,(H,29,30).
What are the key properties of [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 455.48 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 57410050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).