N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide

C31H33ClFN3O3 — CID 43914662

IUPACN-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C31H33ClFN3O3/c32-24-12-15-29(35-16-18-36(19-17-35)31(38)26-8-4-5-9-27(26)33)28(20-24)34-30(37)21-39-25-13-10-23(11-14-25)22-6-2-1-3-7-22/h4-5,8-15,20,22H,1-3,6-7,16-19,21H2,(H,34,37)
InChIKeyVQKUBSHAGDDSLO-UHFFFAOYSA-N
MW550.07 g/mol
LogP6.51
Rot. Bonds7

About N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide

N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide (PubChem CID 43914662) has the molecular formula C31H33ClFN3O3 and a molecular weight of 550.07 g/mol. Its IUPAC name is N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide
PubChem CID43914662
Molecular FormulaC31H33ClFN3O3
Molecular Weight550.07 g/mol
Exact Mass549.22
IUPAC NameN-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C31H33ClFN3O3/c32-24-12-15-29(35-16-18-36(19-17-35)31(38)26-8-4-5-9-27(26)33)28(20-24)34-30(37)21-39-25-13-10-23(11-14-25)22-6-2-1-3-7-22/h4-5,8-15,20,22H,1-3,6-7,16-19,21H2,(H,34,37)
InChIKeyVQKUBSHAGDDSLO-UHFFFAOYSA-N
XLogP6.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 43913581
2-(4-cyclohexylphenoxy)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 17111782
N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 43914288
N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913477
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 18082342
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 17092284
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 2944567
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(4-chlorophenoxy)acetamide
CID 4665478
2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 28677401
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-(4-cyanophenoxy)acetamide
CID 2526017
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(4-cyclohexylphenoxy)ethanone
CID 17110312
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 17092281

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide?
The IUPAC name of N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide (CID 43914662) is N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide.
What is the SMILES notation for N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide?
The canonical SMILES for N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide is O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide?
The InChIKey is VQKUBSHAGDDSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O3/c32-24-12-15-29(35-16-18-36(19-17-35)31(38)26-8-4-5-9-27(26)33)28(20-24)34-30(37)21-39-25-13-10-23(11-14-25)22-6-2-1-3-7-22/h4-5,8-15,20,22H,1-3,6-7,16-19,21H2,(H,34,37).
What are the key properties of N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide?
N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide has a molecular weight of 550.07 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide is sourced from PubChem (CID 43914662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).