N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide

C22H23F3N2O2 — CID 56534162

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CC(C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F3N2O2/c1-3-29-20-11-9-19(10-12-20)27(14-4-13-26)21(28)15-16(2)17-5-7-18(8-6-17)22(23,24)25/h5-12,16H,3-4,14-15H2,1-2H3
InChIKeyQYTRYSCMEATUMK-UHFFFAOYSA-N
MW404.43 g/mol
LogP5.54
Rot. Bonds8

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 56534162) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID56534162
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CC(C)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F3N2O2/c1-3-29-20-11-9-19(10-12-20)27(14-4-13-26)21(28)15-16(2)17-5-7-18(8-6-17)22(23,24)25/h5-12,16H,3-4,14-15H2,1-2H3
InChIKeyQYTRYSCMEATUMK-UHFFFAOYSA-N
XLogP5.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588
N-(2-cyanoethyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 43213636
N-(2-cyanoethyl)-2-[cyclopentyl(propan-2-yl)amino]-N-(4-ethoxyphenyl)acetamide
CID 56569940
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-(N-ethyl-4-fluoroanilino)acetamide
CID 55446331
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598139
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one
CID 148789418
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475
4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 55488066
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319517
N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 56534390

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide (CID 56534162) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide is CCOc1ccc(N(CCC#N)C(=O)CC(C)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is QYTRYSCMEATUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-3-29-20-11-9-19(10-12-20)27(14-4-13-26)21(28)15-16(2)17-5-7-18(8-6-17)22(23,24)25/h5-12,16H,3-4,14-15H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 404.43 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 56534162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).