N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide

C24H29F3N4O2 — CID 137428427

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide
SMILESCCCC(C)(Nc1ccc(OCCN(C)C)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N4O2/c1-5-12-23(2,30-18-8-10-20(11-9-18)33-14-13-31(3)4)22(32)29-19-7-6-17(16-28)21(15-19)24(25,26)27/h6-11,15,30H,5,12-14H2,1-4H3,(H,29,32)
InChIKeyQWGIWIKFRKPMEA-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.13
Rot. Bonds10

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide (PubChem CID 137428427) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide
PubChem CID137428427
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide
SMILESCCCC(C)(Nc1ccc(OCCN(C)C)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N4O2/c1-5-12-23(2,30-18-8-10-20(11-9-18)33-14-13-31(3)4)22(32)29-19-7-6-17(16-28)21(15-19)24(25,26)27/h6-11,15,30H,5,12-14H2,1-4H3,(H,29,32)
InChIKeyQWGIWIKFRKPMEA-UHFFFAOYSA-N
XLogP5.13
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpropanamide
CID 71566634
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
2-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methylpentanamide
CID 60928090
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-2-propoxypentanamide
CID 133247067
(2S)-10-butylsulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyldecanamide
CID 69163757
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-9-heptylsulfinyl-2-hydroxy-2-methylnonanamide
CID 69225344

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide (CID 137428427) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide is CCCC(C)(Nc1ccc(OCCN(C)C)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide?
The InChIKey is QWGIWIKFRKPMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-5-12-23(2,30-18-8-10-20(11-9-18)33-14-13-31(3)4)22(32)29-19-7-6-17(16-28)21(15-19)24(25,26)27/h6-11,15,30H,5,12-14H2,1-4H3,(H,29,32).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide has a molecular weight of 462.52 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[2-(dimethylamino)ethoxy]anilino]-2-methylpentanamide is sourced from PubChem (CID 137428427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).