N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide

C23H20F3N3O3 — CID 42640836

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide
SMILESN#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(O)cc2)C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)20-13-18(4-3-16(20)14-27)29-21(31)22(32,17-8-11-28-12-9-17)10-7-15-1-5-19(30)6-2-15/h1-6,13,17,28,30,32H,8-9,11-12H2,(H,29,31)
InChIKeyHMJYLINWJKBINX-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.00
Rot. Bonds3

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide (PubChem CID 42640836) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide
PubChem CID42640836
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide
SMILESN#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(O)cc2)C2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)20-13-18(4-3-16(20)14-27)29-21(31)22(32,17-8-11-28-12-9-17)10-7-15-1-5-19(30)6-2-15/h1-6,13,17,28,30,32H,8-9,11-12H2,(H,29,31)
InChIKeyHMJYLINWJKBINX-UHFFFAOYSA-N
XLogP3.00
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide with MolForge

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Related Compounds

methyl 4-[4-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-4-oxo-3-piperidin-4-ylbut-1-ynyl]benzoate
CID 42641278
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
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
CID 143819829
(2S)-3-(4-cyano-2-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122650647
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
2-(azetidin-3-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]propanamide
CID 116678216
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064754

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide (CID 42640836) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide is N#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(O)cc2)C2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide?
The InChIKey is HMJYLINWJKBINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-23(25,26)20-13-18(4-3-16(20)14-27)29-21(31)22(32,17-8-11-28-12-9-17)10-7-15-1-5-19(30)6-2-15/h1-6,13,17,28,30,32H,8-9,11-12H2,(H,29,31).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide has a molecular weight of 443.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(4-hydroxyphenyl)-2-piperidin-4-ylbut-3-ynamide is sourced from PubChem (CID 42640836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).