N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide

C22H19ClN2O3 — CID 42642184

IUPACN-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide
SMILESN#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(O)cc2)C2CCCC2)cc1Cl
InChIInChI=1S/C22H19ClN2O3/c23-20-13-18(8-7-16(20)14-24)25-21(27)22(28,17-3-1-2-4-17)12-11-15-5-9-19(26)10-6-15/h5-10,13,17,26,28H,1-4H2,(H,25,27)
InChIKeyNEFGIEHCXCBUSA-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.83
Rot. Bonds3

About N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide

N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide (PubChem CID 42642184) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide
PubChem CID42642184
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide
SMILESN#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(O)cc2)C2CCCC2)cc1Cl
InChIInChI=1S/C22H19ClN2O3/c23-20-13-18(8-7-16(20)14-24)25-21(27)22(28,17-3-1-2-4-17)12-11-15-5-9-19(26)10-6-15/h5-10,13,17,26,28H,1-4H2,(H,25,27)
InChIKeyNEFGIEHCXCBUSA-UHFFFAOYSA-N
XLogP3.83
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-3-(4-ethylphenyl)-2-hydroxypropanamide
CID 71000241
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide
CID 25094855
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-methyl-2-piperidin-3-ylpropanamide
CID 83199456
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
1-amino-N-(3-chloro-4-cyanophenyl)cyclohexane-1-carboxamide
CID 43348137
(2R)-N-(3-chloro-4-cyanophenyl)oxolane-2-carboxamide
CID 900578
N-(3-chloro-4-cyanophenyl)-2-(cyclooctylamino)acetamide
CID 9265066
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide (CID 42642184) is N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide is N#Cc1ccc(NC(=O)C(O)(C#Cc2ccc(O)cc2)C2CCCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide?
The InChIKey is NEFGIEHCXCBUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c23-20-13-18(8-7-16(20)14-24)25-21(27)22(28,17-3-1-2-4-17)12-11-15-5-9-19(26)10-6-15/h5-10,13,17,26,28H,1-4H2,(H,25,27).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide?
N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide has a molecular weight of 394.86 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-2-hydroxy-4-(4-hydroxyphenyl)but-3-ynamide is sourced from PubChem (CID 42642184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).