ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone

C19H27F3N4O3 — CID 178127315

IUPACethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
SMILESCC.CO.O=C(CNc1ncnc2cc(OC(F)(F)F)ccc12)N1CCCCC1
InChIInChI=1S/C16H17F3N4O2.C2H6.CH4O/c17-16(18,19)25-11-4-5-12-13(8-11)21-10-22-15(12)20-9-14(24)23-6-2-1-3-7-23;2*1-2/h4-5,8,10H,1-3,6-7,9H2,(H,20,21,22);1-2H3;2H,1H3
InChIKeyNYLMWLLUFSVNSY-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.59
Rot. Bonds4

About ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone

ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone (PubChem CID 178127315) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone.

Molecular Properties

Compound Nameethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
PubChem CID178127315
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Nameethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
SMILESCC.CO.O=C(CNc1ncnc2cc(OC(F)(F)F)ccc12)N1CCCCC1
InChIInChI=1S/C16H17F3N4O2.C2H6.CH4O/c17-16(18,19)25-11-4-5-12-13(8-11)21-10-22-15(12)20-9-14(24)23-6-2-1-3-7-23;2*1-2/h4-5,8,10H,1-3,6-7,9H2,(H,20,21,22);1-2H3;2H,1H3
InChIKeyNYLMWLLUFSVNSY-UHFFFAOYSA-N
XLogP3.59
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone with MolForge

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Related Compounds

1-(azetidin-1-yl)-2-[(7-chloroquinazolin-4-yl)amino]ethanone;difluoromethane
CID 178127443
(2R)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]-1-[3-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178127180
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178127044
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126575
ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 68628228
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159
(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126860
1-(2-azaspiro[3.3]heptan-2-yl)-2-[(7-chloroquinazolin-4-yl)amino]ethanone
CID 178127178
(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126900
1-piperidin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethanone
CID 115677839
dimethyl-[7-(trifluoromethoxy)quinazolin-4-yl]-λ3-iodane
CID 142542885
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 134016562

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone?
The IUPAC name of ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone (CID 178127315) is ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone.
What is the SMILES notation for ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone?
The canonical SMILES for ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone is CC.CO.O=C(CNc1ncnc2cc(OC(F)(F)F)ccc12)N1CCCCC1.
What is the InChIKey of ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone?
The InChIKey is NYLMWLLUFSVNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2.C2H6.CH4O/c17-16(18,19)25-11-4-5-12-13(8-11)21-10-22-15(12)20-9-14(24)23-6-2-1-3-7-23;2*1-2/h4-5,8,10H,1-3,6-7,9H2,(H,20,21,22);1-2H3;2H,1H3.
What are the key properties of ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone?
ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone has a molecular weight of 416.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone is sourced from PubChem (CID 178127315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).