2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide

C27H28FN3O2 — CID 1057942

IUPAC2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)CC2)c1
InChIInChI=1S/C27H28FN3O2/c1-20-3-2-4-22(17-20)19-27(33)31-15-13-30(14-16-31)25-11-9-24(10-12-25)29-26(32)18-21-5-7-23(28)8-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,29,32)
InChIKeySMCLYSOBMZUUKF-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.21
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide (PubChem CID 1057942) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
PubChem CID1057942
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)CC2)c1
InChIInChI=1S/C27H28FN3O2/c1-20-3-2-4-22(17-20)19-27(33)31-15-13-30(14-16-31)25-11-9-24(10-12-25)29-26(32)18-21-5-7-23(28)8-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,29,32)
InChIKeySMCLYSOBMZUUKF-UHFFFAOYSA-N
XLogP4.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
2-(4-fluorophenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983945
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822792
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
CID 108996744
1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058051
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55656628

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide (CID 1057942) is 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide is Cc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)CC2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is SMCLYSOBMZUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-20-3-2-4-22(17-20)19-27(33)31-15-13-30(14-16-31)25-11-9-24(10-12-25)29-26(32)18-21-5-7-23(28)8-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,29,32).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide?
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 445.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 1057942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).