5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide

C36H32FN5O3 — CID 91106196

IUPAC5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NC4CCCCC4)o3)cc2)cc1
InChIInChI=1S/C36H32FN5O3/c37-29-14-10-28(11-15-29)36(44)42(23-32-21-39-24-41(32)22-26-8-6-25(20-38)7-9-26)31-16-12-27(13-17-31)33-18-19-34(45-33)35(43)40-30-4-2-1-3-5-30/h6-19,21,24,30H,1-5,22-23H2,(H,40,43)
InChIKeyBZJDAXGLHZGEES-UHFFFAOYSA-N
MW601.68 g/mol
LogP7.11
Rot. Bonds9

About 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide

5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide (PubChem CID 91106196) has the molecular formula C36H32FN5O3 and a molecular weight of 601.68 g/mol. Its IUPAC name is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide
PubChem CID91106196
Molecular FormulaC36H32FN5O3
Molecular Weight601.68 g/mol
Exact Mass601.25
IUPAC Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NC4CCCCC4)o3)cc2)cc1
InChIInChI=1S/C36H32FN5O3/c37-29-14-10-28(11-15-29)36(44)42(23-32-21-39-24-41(32)22-26-8-6-25(20-38)7-9-26)31-16-12-27(13-17-31)33-18-19-34(45-33)35(43)40-30-4-2-1-3-5-30/h6-19,21,24,30H,1-5,22-23H2,(H,40,43)
InChIKeyBZJDAXGLHZGEES-UHFFFAOYSA-N
XLogP7.11
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.68
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide?
The IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide (CID 91106196) is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide.
What is the SMILES notation for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide?
The canonical SMILES for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NC4CCCCC4)o3)cc2)cc1.
What is the InChIKey of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide?
The InChIKey is BZJDAXGLHZGEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O3/c37-29-14-10-28(11-15-29)36(44)42(23-32-21-39-24-41(32)22-26-8-6-25(20-38)7-9-26)31-16-12-27(13-17-31)33-18-19-34(45-33)35(43)40-30-4-2-1-3-5-30/h6-19,21,24,30H,1-5,22-23H2,(H,40,43).
What are the key properties of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide?
5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclohexylfuran-2-carboxamide is sourced from PubChem (CID 91106196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).