N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide

C22H22F3N3O4 — CID 56578033

IUPACN'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCC(O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H22F3N3O4/c23-22(24,25)32-18-9-7-16(8-10-18)19(29)15-27-20(30)11-12-21(31)28(14-4-13-26)17-5-2-1-3-6-17/h1-3,5-10,19,29H,4,11-12,14-15H2,(H,27,30)
InChIKeyROYUXHNDSKLATH-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.46
Rot. Bonds10

About N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide (PubChem CID 56578033) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide
PubChem CID56578033
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCC(O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H22F3N3O4/c23-22(24,25)32-18-9-7-16(8-10-18)19(29)15-27-20(30)11-12-21(31)28(14-4-13-26)17-5-2-1-3-6-17/h1-3,5-10,19,29H,4,11-12,14-15H2,(H,27,30)
InChIKeyROYUXHNDSKLATH-UHFFFAOYSA-N
XLogP3.46
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
N'-(2-cyanoethyl)-N'-phenyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanediamide
CID 56505669
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763
N'-(2-cyanoethyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-phenylbutanediamide
CID 56577667
N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
CID 56505286
N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505957
N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-indol-1-ylpropanamide
CID 49089739
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide (CID 56578033) is N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCC(O)c1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide?
The InChIKey is ROYUXHNDSKLATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c23-22(24,25)32-18-9-7-16(8-10-18)19(29)15-27-20(30)11-12-21(31)28(14-4-13-26)17-5-2-1-3-6-17/h1-3,5-10,19,29H,4,11-12,14-15H2,(H,27,30).
What are the key properties of N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide has a molecular weight of 449.43 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56578033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).