N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide

C35H30FN5O3 — CID 91435783

About N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide

N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide (PubChem CID 91435783) has the molecular formula C35H30FN5O3 and a molecular weight of 587.66 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide
• PubChem CID: 91435783
• Molecular Formula: C35H30FN5O3
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.23
• IUPAC Name: N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide
• SMILES: N#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc(-c3ccc(C(=O)N4CCCCC4)o3)cc2)cc1
• InChI: InChI=1S/C35H30FN5O3/c36-29-6-4-5-28(19-29)34(42)41(23-31-21-38-24-40(31)22-26-9-7-25(20-37)8-10-26)30-13-11-27(12-14-30)32-15-16-33(44-32)35(43)39-17-2-1-3-18-39/h4-16,19,21,24H,1-3,17-18,22-23H2
• InChIKey: ULZZMJNNGYXMNK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 95.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide?

The IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide (CID 91435783) is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide.

What is the SMILES notation for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide?

The canonical SMILES for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc(-c3ccc(C(=O)N4CCCCC4)o3)cc2)cc1.

What is the InChIKey of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide?

The InChIKey is ULZZMJNNGYXMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3/c36-29-6-4-5-28(19-29)34(42)41(23-31-21-38-24-40(31)22-26-9-7-25(20-37)8-10-26)30-13-11-27(12-14-30)32-15-16-33(44-32)35(43)39-17-2-1-3-18-39/h4-16,19,21,24H,1-3,17-18,22-23H2.

What are the key properties of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide?

N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide has a molecular weight of 587.66 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluoro-N-[4-[5-(piperidine-1-carbonyl)furan-2-yl]phenyl]benzamide is sourced from PubChem (CID 91435783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).