N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C26H24FN3O4 — CID 42767021

IUPACN-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24FN3O4/c27-20-4-1-18(2-5-20)15-25(31)30-13-11-29(12-14-30)22-8-6-21(7-9-22)28-26(32)19-3-10-23-24(16-19)34-17-33-23/h1-10,16H,11-15,17H2,(H,28,32)
InChIKeyIBNNUKQRKKLEHK-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.70
Rot. Bonds5

About N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42767021) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42767021
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC NameN-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24FN3O4/c27-20-4-1-18(2-5-20)15-25(31)30-13-11-29(12-14-30)22-8-6-21(7-9-22)28-26(32)19-3-10-23-24(16-19)34-17-33-23/h1-10,16H,11-15,17H2,(H,28,32)
InChIKeyIBNNUKQRKKLEHK-UHFFFAOYSA-N
XLogP3.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 42663751
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110288155
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090051
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1338039
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-benzodioxole-5-carboxamide
CID 992710

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 42767021) is N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IBNNUKQRKKLEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c27-20-4-1-18(2-5-20)15-25(31)30-13-11-29(12-14-30)22-8-6-21(7-9-22)28-26(32)19-3-10-23-24(16-19)34-17-33-23/h1-10,16H,11-15,17H2,(H,28,32).
What are the key properties of N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42767021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).