N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane

C26H27ClN2O2 — CID 143706399

IUPACN-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane
SMILESCC.Cc1ccc(CC(O)(C(=O)Nc2ccc(C#N)c(Cl)c2C)c2ccccc2)cc1
InChIInChI=1S/C24H21ClN2O2.C2H6/c1-16-8-10-18(11-9-16)14-24(29,20-6-4-3-5-7-20)23(28)27-21-13-12-19(15-26)22(25)17(21)2;1-2/h3-13,29H,14H2,1-2H3,(H,27,28);1-2H3
InChIKeyMLCAVBBRAFGOHY-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.92
Rot. Bonds5

About N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane

N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane (PubChem CID 143706399) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane.

Molecular Properties

Compound NameN-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane
PubChem CID143706399
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC NameN-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane
SMILESCC.Cc1ccc(CC(O)(C(=O)Nc2ccc(C#N)c(Cl)c2C)c2ccccc2)cc1
InChIInChI=1S/C24H21ClN2O2.C2H6/c1-16-8-10-18(11-9-16)14-24(29,20-6-4-3-5-7-20)23(28)27-21-13-12-19(15-26)22(25)17(21)2;1-2/h3-13,29H,14H2,1-2H3,(H,27,28);1-2H3
InChIKeyMLCAVBBRAFGOHY-UHFFFAOYSA-N
XLogP5.92
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-cyanophenyl)-2-methyl-2-phenylpropanamide
CID 60628690
(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluoro-3-phenylmethoxybutanoic acid
CID 66624928
2-amino-N-(2-chloro-4-methylphenyl)-2-phenylpropanamide
CID 62488219
N-(3-chloro-4-cyano-2-methylphenyl)-2-phenylethenesulfonamide
CID 68870191
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59754294
N-(2-cyanophenyl)-2-hydroxy-2-methylbutanamide
CID 155930374
N-(2-cyanophenyl)-N'-(2,4-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108970103
2-chloro-3-methyl-4-[[(2S,3S)-3-methylpyrrolidin-2-yl]methylamino]benzonitrile;2,2,2-trifluoroacetic acid
CID 123186323
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
N-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-2-methoxy-2-methylbutanamide
CID 155713592
N-(4-ethoxynaphthalen-1-yl)-2,2-dimethyl-3-(4-methylphenyl)propanamide
CID 100782651
2-amino-N-(4-bromo-2-cyanophenyl)-2-phenylpropanamide
CID 82695441

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane?
The IUPAC name of N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane (CID 143706399) is N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane.
What is the SMILES notation for N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane?
The canonical SMILES for N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane is CC.Cc1ccc(CC(O)(C(=O)Nc2ccc(C#N)c(Cl)c2C)c2ccccc2)cc1.
What is the InChIKey of N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane?
The InChIKey is MLCAVBBRAFGOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2.C2H6/c1-16-8-10-18(11-9-16)14-24(29,20-6-4-3-5-7-20)23(28)27-21-13-12-19(15-26)22(25)17(21)2;1-2/h3-13,29H,14H2,1-2H3,(H,27,28);1-2H3.
What are the key properties of N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane?
N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane has a molecular weight of 434.97 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyano-2-methylphenyl)-2-hydroxy-3-(4-methylphenyl)-2-phenylpropanamide;ethane is sourced from PubChem (CID 143706399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).