N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide

C28H28Cl2FN3O2 — CID 42709697

IUPACN-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H28Cl2FN3O2/c1-20-2-6-22(7-3-20)27(35)34(19-21-4-9-24(31)10-5-21)17-14-32-12-15-33(16-13-32)28(36)25-11-8-23(29)18-26(25)30/h2-11,18H,12-17,19H2,1H3
InChIKeyBVYDEZNAXJTUAS-UHFFFAOYSA-N
MW528.46 g/mol
LogP5.54
Rot. Bonds7

About N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide

N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide (PubChem CID 42709697) has the molecular formula C28H28Cl2FN3O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
PubChem CID42709697
Molecular FormulaC28H28Cl2FN3O2
Molecular Weight528.46 g/mol
Exact Mass527.15
IUPAC NameN-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H28Cl2FN3O2/c1-20-2-6-22(7-3-20)27(35)34(19-21-4-9-24(31)10-5-21)17-14-32-12-15-33(16-13-32)28(36)25-11-8-23(29)18-26(25)30/h2-11,18H,12-17,19H2,1H3
InChIKeyBVYDEZNAXJTUAS-UHFFFAOYSA-N
XLogP5.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-methyl-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 42710813
N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 42725141
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 42709840
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
CID 42657771
N-(2-bromophenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 1061079
3-chloro-N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42725148
N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709716
N-(2,4-dimethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709715
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 42710305
N-[2-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]ethyl]-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 42710281
4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 42710306
[4-(aminomethyl)phenyl]-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119281987

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide?
The IUPAC name of N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide (CID 42709697) is N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide?
The InChIKey is BVYDEZNAXJTUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O2/c1-20-2-6-22(7-3-20)27(35)34(19-21-4-9-24(31)10-5-21)17-14-32-12-15-33(16-13-32)28(36)25-11-8-23(29)18-26(25)30/h2-11,18H,12-17,19H2,1H3.
What are the key properties of N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide?
N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide has a molecular weight of 528.46 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 42709697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).