N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide

C27H23FN4O2 — CID 24736183

IUPACN-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)N1CCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1
InChIInChI=1S/C27H23FN4O2/c28-23-6-3-5-19(15-23)20-8-9-26-22(14-20)16-24(34-26)18-31-10-12-32(13-11-31)27(33)30-25-7-2-1-4-21(25)17-29/h1-9,14-16H,10-13,18H2,(H,30,33)
InChIKeyMIKJEUBMKQPDFR-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.46
Rot. Bonds4

About N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide

N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 24736183) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide
PubChem CID24736183
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC NameN-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide
SMILESN#Cc1ccccc1NC(=O)N1CCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1
InChIInChI=1S/C27H23FN4O2/c28-23-6-3-5-19(15-23)20-8-9-26-22(14-20)16-24(34-26)18-31-10-12-32(13-11-31)27(33)30-25-7-2-1-4-21(25)17-29/h1-9,14-16H,10-13,18H2,(H,30,33)
InChIKeyMIKJEUBMKQPDFR-UHFFFAOYSA-N
XLogP5.46
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 24737289
3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 24736187
1-ethyl-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736185
N-(2-cyanophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106907
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
CID 24737280
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 24736188
N-(2-cyanophenyl)-4-pentylpiperazine-1-carboxamide
CID 113110841
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 24736176
4-[2-(3-chlorophenyl)ethyl]-N-(2-cyanophenyl)piperazine-1-carboxamide
CID 113110972
N-(2-cyanophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110160
N-(2-cyanophenyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109297
N-(2-cyanophenyl)-1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-4-carboxamide
CID 46367709

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide (CID 24736183) is N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide is N#Cc1ccccc1NC(=O)N1CCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1.
What is the InChIKey of N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is MIKJEUBMKQPDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c28-23-6-3-5-19(15-23)20-8-9-26-22(14-20)16-24(34-26)18-31-10-12-32(13-11-31)27(33)30-25-7-2-1-4-21(25)17-29/h1-9,14-16H,10-13,18H2,(H,30,33).
What are the key properties of N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide?
N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 24736183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).