N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide

C20H21ClFN3O2 — CID 108949524

IUPACN-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCc1c(Cl)cccc1NC(=O)CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21ClFN3O2/c1-14-17(21)3-2-4-18(14)23-19(26)13-20(27)25-11-9-24(10-12-25)16-7-5-15(22)6-8-16/h2-8H,9-13H2,1H3,(H,23,26)
InChIKeyAGFVHRDKSCDBDP-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.46
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide

N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 108949524) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
PubChem CID108949524
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCc1c(Cl)cccc1NC(=O)CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21ClFN3O2/c1-14-17(21)3-2-4-18(14)23-19(26)13-20(27)25-11-9-24(10-12-25)16-7-5-15(22)6-8-16/h2-8H,9-13H2,1H3,(H,23,26)
InChIKeyAGFVHRDKSCDBDP-UHFFFAOYSA-N
XLogP3.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
N-(3-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902560
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
N-(2,6-difluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949556
N-(3-chloro-2-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113096
N-(2,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949502
N-(2-chlorophenyl)-2-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-methylamino]acetamide
CID 34209125
2-(3-chloro-2-methylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17395805
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 4966154
N-(2-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950699
N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950685
N-(3-chloro-2-methylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 55682346

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide (CID 108949524) is N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide is Cc1c(Cl)cccc1NC(=O)CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is AGFVHRDKSCDBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-14-17(21)3-2-4-18(14)23-19(26)13-20(27)25-11-9-24(10-12-25)16-7-5-15(22)6-8-16/h2-8H,9-13H2,1H3,(H,23,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide?
N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 389.86 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 108949524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).