[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

C25H24F3N3O2 — CID 57411701

IUPAC[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESCc1cccc2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3C4CCCC3COC4)c12
InChIInChI=1S/C25H24F3N3O2/c1-15-5-2-10-20-22(15)21(24(32)31-18-8-4-9-19(31)14-33-13-18)12-29-23(20)30-17-7-3-6-16(11-17)25(26,27)28/h2-3,5-7,10-12,18-19H,4,8-9,13-14H2,1H3,(H,29,30)
InChIKeyAVOYPXXCRWKAPP-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.70
Rot. Bonds3

About [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone

[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (PubChem CID 57411701) 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]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.

Molecular Properties

Compound Name[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
PubChem CID57411701
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
SMILESCc1cccc2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3C4CCCC3COC4)c12
InChIInChI=1S/C25H24F3N3O2/c1-15-5-2-10-20-22(15)21(24(32)31-18-8-4-9-19(31)14-33-13-18)12-29-23(20)30-17-7-3-6-16(11-17)25(26,27)28/h2-3,5-7,10-12,18-19H,4,8-9,13-14H2,1H3,(H,29,30)
InChIKeyAVOYPXXCRWKAPP-UHFFFAOYSA-N
XLogP5.70
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 ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone with MolForge

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Related Compounds

[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 57410050
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
N-(2-methoxyphenyl)-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 53316547
5-amino-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 61358785
[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol
CID 123521858
[7-methyl-4-[3-(trifluoromethyl)anilino]-1,8-naphthyridin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 146063718
1-(3,5-difluoroanilino)-N,N,5-trimethylisoquinoline-4-carboxamide
CID 71186251
ethyl N-[1-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperidin-3-yl]carbamate
CID 55844206
N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]oxane-4-carboxamide
CID 113020231
(4-ethoxypiperidin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 55976721
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone;hydrochloride
CID 119543139

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The IUPAC name of [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone (CID 57411701) is [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone.
What is the SMILES notation for [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The canonical SMILES for [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is Cc1cccc2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3C4CCCC3COC4)c12.
What is the InChIKey of [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
The InChIKey is AVOYPXXCRWKAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-15-5-2-10-20-22(15)21(24(32)31-18-8-4-9-19(31)14-33-13-18)12-29-23(20)30-17-7-3-6-16(11-17)25(26,27)28/h2-3,5-7,10-12,18-19H,4,8-9,13-14H2,1H3,(H,29,30).
What are the key properties of [5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone?
[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone has a molecular weight of 455.48 g/mol, XLogP of 5.70, 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]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone is sourced from PubChem (CID 57411701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).