N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide

C25H25F3N4O3 — CID 56505180

IUPACN-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide
SMILESN#CCCN(C(=O)CCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C25H25F3N4O3/c26-25(27,28)20-7-4-6-19(18-20)24(35)31-16-14-30(15-17-31)22(33)10-11-23(34)32(13-5-12-29)21-8-2-1-3-9-21/h1-4,6-9,18H,5,10-11,13-17H2
InChIKeyBVXSNGHRNRWMIB-UHFFFAOYSA-N
MW486.49 g/mol
LogP3.72
Rot. Bonds7

About N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide

N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide (PubChem CID 56505180) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide
PubChem CID56505180
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC NameN-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide
SMILESN#CCCN(C(=O)CCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C25H25F3N4O3/c26-25(27,28)20-7-4-6-19(18-20)24(35)31-16-14-30(15-17-31)22(33)10-11-23(34)32(13-5-12-29)21-8-2-1-3-9-21/h1-4,6-9,18H,5,10-11,13-17H2
InChIKeyBVXSNGHRNRWMIB-UHFFFAOYSA-N
XLogP3.72
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56574935
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56504524
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420
N-(2-cyanoethyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxo-N-phenylbutanamide
CID 56577984
1-[2-oxo-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 47043284
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
CID 56577959
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
N-methyl-N-propan-2-yl-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 86993491
2-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55746844

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide?
The IUPAC name of N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide (CID 56505180) is N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide is N#CCCN(C(=O)CCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide?
The InChIKey is BVXSNGHRNRWMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c26-25(27,28)20-7-4-6-19(18-20)24(35)31-16-14-30(15-17-31)22(33)10-11-23(34)32(13-5-12-29)21-8-2-1-3-9-21/h1-4,6-9,18H,5,10-11,13-17H2.
What are the key properties of N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide?
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide has a molecular weight of 486.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 56505180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).