(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one

C20H23F3N4O3 — CID 178126900

IUPAC(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
SMILESC=C[C@H]1C[C@@H](OC)CCN1C(=O)[C@@H](C)Nc1ncnc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C20H23F3N4O3/c1-4-13-9-14(29-3)7-8-27(13)19(28)12(2)26-18-16-6-5-15(30-20(21,22)23)10-17(16)24-11-25-18/h4-6,10-14H,1,7-9H2,2-3H3,(H,24,25,26)/t12-,13+,14+/m1/s1
InChIKeyFAEIRARLCJXUBA-RDBSUJKOSA-N
MW424.42 g/mol
LogP3.52
Rot. Bonds6

About (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one

(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one (PubChem CID 178126900) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
PubChem CID178126900
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
SMILESC=C[C@H]1C[C@@H](OC)CCN1C(=O)[C@@H](C)Nc1ncnc2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C20H23F3N4O3/c1-4-13-9-14(29-3)7-8-27(13)19(28)12(2)26-18-16-6-5-15(30-20(21,22)23)10-17(16)24-11-25-18/h4-6,10-14H,1,7-9H2,2-3H3,(H,24,25,26)/t12-,13+,14+/m1/s1
InChIKeyFAEIRARLCJXUBA-RDBSUJKOSA-N
XLogP3.52
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126860
(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178127324
ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
CID 178127315
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126575
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
CID 178127368
(2R)-1-[(2S,3R)-3-ethoxy-2-methylazetidin-1-yl]-2-[(7-methylquinazolin-4-yl)amino]propan-1-one
CID 178126909
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137
methyl 7-(trifluoromethoxy)quinoline-4-carboxylate
CID 53418982

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one (CID 178126900) is (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one is C=C[C@H]1C[C@@H](OC)CCN1C(=O)[C@@H](C)Nc1ncnc2cc(OC(F)(F)F)ccc12.
What is the InChIKey of (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The InChIKey is FAEIRARLCJXUBA-RDBSUJKOSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-4-13-9-14(29-3)7-8-27(13)19(28)12(2)26-18-16-6-5-15(30-20(21,22)23)10-17(16)24-11-25-18/h4-6,10-14H,1,7-9H2,2-3H3,(H,24,25,26)/t12-,13+,14+/m1/s1.
What are the key properties of (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one has a molecular weight of 424.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178126900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).