5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide

C35H29FN4O2 — CID 57401828

IUPAC5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3F)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C35H29FN4O2/c36-32-8-4-3-7-31(32)30-6-2-1-5-27(30)24-40(29-15-13-28(14-16-29)39-21-19-38-20-22-39)35(41)34-18-17-33(42-34)26-11-9-25(23-37)10-12-26/h1-18,38H,19-22,24H2
InChIKeyBWYNPXQACMYPLB-UHFFFAOYSA-N
MW556.64 g/mol
LogP6.88
Rot. Bonds7

About 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide

5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide (PubChem CID 57401828) has the molecular formula C35H29FN4O2 and a molecular weight of 556.64 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide
PubChem CID57401828
Molecular FormulaC35H29FN4O2
Molecular Weight556.64 g/mol
Exact Mass556.23
IUPAC Name5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3F)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C35H29FN4O2/c36-32-8-4-3-7-31(32)30-6-2-1-5-27(30)24-40(29-15-13-28(14-16-29)39-21-19-38-20-22-39)35(41)34-18-17-33(42-34)26-11-9-25(23-37)10-12-26/h1-18,38H,19-22,24H2
InChIKeyBWYNPXQACMYPLB-UHFFFAOYSA-N
XLogP6.88
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide (CID 57401828) is 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide is N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3F)c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide?
The InChIKey is BWYNPXQACMYPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O2/c36-32-8-4-3-7-31(32)30-6-2-1-5-27(30)24-40(29-15-13-28(14-16-29)39-21-19-38-20-22-39)35(41)34-18-17-33(42-34)26-11-9-25(23-37)10-12-26/h1-18,38H,19-22,24H2.
What are the key properties of 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide?
5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-[[2-(2-fluorophenyl)phenyl]methyl]-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide is sourced from PubChem (CID 57401828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).