methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate

C25H22F3N3O4 — CID 42641278

IUPACmethyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCNCC2)cc1
InChIInChI=1S/C25H22F3N3O4/c1-35-22(32)17-4-2-16(3-5-17)8-11-24(34,19-9-12-30-13-10-19)23(33)31-20-7-6-18(15-29)21(14-20)25(26,27)28/h2-7,14,19,30,34H,9-10,12-13H2,1H3,(H,31,33)
InChIKeyOGEBLRPSOFWKHS-UHFFFAOYSA-N
MW485.46 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate

methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate (PubChem CID 42641278) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate
PubChem CID42641278
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Namemethyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCNCC2)cc1
InChIInChI=1S/C25H22F3N3O4/c1-35-22(32)17-4-2-16(3-5-17)8-11-24(34,19-9-12-30-13-10-19)23(33)31-20-7-6-18(15-29)21(14-20)25(26,27)28/h2-7,14,19,30,34H,9-10,12-13H2,1H3,(H,31,33)
InChIKeyOGEBLRPSOFWKHS-UHFFFAOYSA-N
XLogP3.08
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate with MolForge

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide
CID 42640836
N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide
CID 42642184
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-piperidin-4-ylsulfonylpropanamide;hydrochloride
CID 155285979
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
CID 155928663
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
(2S)-3-(4-cyano-2-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122650647
2-(azetidin-3-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]propanamide
CID 116678216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate?
The IUPAC name of methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate (CID 42641278) is methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate is COC(=O)c1ccc(C#CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCNCC2)cc1.
What is the InChIKey of methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate?
The InChIKey is OGEBLRPSOFWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-35-22(32)17-4-2-16(3-5-17)8-11-24(34,19-9-12-30-13-10-19)23(33)31-20-7-6-18(15-29)21(14-20)25(26,27)28/h2-7,14,19,30,34H,9-10,12-13H2,1H3,(H,31,33).
What are the key properties of methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate?
methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate has a molecular weight of 485.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate is sourced from PubChem (CID 42641278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).