N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide

C22H22ClFN4O3 — CID 87017025

IUPACN-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide
SMILESN#Cc1ccc(NC(=O)CCN2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C22H22ClFN4O3/c23-20-13-18(4-1-16(20)14-25)26-21(29)7-8-27-9-11-28(12-10-27)22(30)15-31-19-5-2-17(24)3-6-19/h1-6,13H,7-12,15H2,(H,26,29)
InChIKeyXCGBXSPQRZEQIT-UHFFFAOYSA-N
MW444.89 g/mol
LogP2.90
Rot. Bonds7

About N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide

N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide (PubChem CID 87017025) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide
PubChem CID87017025
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC NameN-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide
SMILESN#Cc1ccc(NC(=O)CCN2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1Cl
InChIInChI=1S/C22H22ClFN4O3/c23-20-13-18(4-1-16(20)14-25)26-21(29)7-8-27-9-11-28(12-10-27)22(30)15-31-19-5-2-17(24)3-6-19/h1-6,13H,7-12,15H2,(H,26,29)
InChIKeyXCGBXSPQRZEQIT-UHFFFAOYSA-N
XLogP2.90
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 37405535
3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 78896184
N-[(2-chlorophenyl)methyl]-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide
CID 78896187
2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30749852
N-(3-chloro-4-cyanophenyl)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]propanamide
CID 55565192
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666265
2-[4-[2-(4-acetylphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022019
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 2117238
3-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-N-phenylpropanamide
CID 110422037
2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021981
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
N-(4-fluorophenyl)-2-[4-[2-[4-(3-oxobutyl)phenoxy]acetyl]piperazin-1-yl]acetamide
CID 55733574

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide (CID 87017025) is N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide is N#Cc1ccc(NC(=O)CCN2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide?
The InChIKey is XCGBXSPQRZEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c23-20-13-18(4-1-16(20)14-25)26-21(29)7-8-27-9-11-28(12-10-27)22(30)15-31-19-5-2-17(24)3-6-19/h1-6,13H,7-12,15H2,(H,26,29).
What are the key properties of N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide?
N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide has a molecular weight of 444.89 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 87017025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).